ChemSpider 2D Image | Avibactam | C7H11N3O6S

Avibactam

  • Molecular FormulaC7H11N3O6S
  • Average mass265.244 Da
  • Monoisotopic mass265.036865 Da
  • ChemSpider ID8010770
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl hydrogen sulfate
(2S,5R)-7-Oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octan-2-carboxamid [German] [ACD/IUPAC Name]
(2S,5R)-7-Oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide [ACD/IUPAC Name]
(2S,5R)-7-Oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide [French] [ACD/IUPAC Name]
1,6-Diazabicyclo[3.2.1]octane-2-carboxamide, 7-oxo-6-(sulfooxy)-, (2S,5R)- [ACD/Index Name]
1192500-31-4 [RN]
7352665165
8972
avibactam [Spanish] [INN]
avibactam [French] [INN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06MFO7817I [DBID]
NXL-104 [DBID]
UNII:06MFO7817I [DBID]
UNII-06MFO7817I [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of azabicycloalkanes that is (2<stereo>S</stereo>,5<stereo>R</stereo>)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group. Used (in the form of its sodium salt) in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. ChEBI CHEBI:85984
    • Bio Activity:

      Antibacterial MedChem Express HY-14879
      Anti-infection MedChem Express HY-14879
      Anti-infection; MedChem Express HY-14879
      Avibactam is a non-?-lactam ?-lactamase inhibitor antibiotic.; IC50 value: ; Target: antibacterial; ?-lactamase inhibitor; Avibactam is a novel investigational non-beta-lactam beta-lactamase inhibitor that is being developed for possible use in combination with ceftaroline in the U.S. MedChem Express HY-14879

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 54.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -3.20
ACD/LogD (pH 5.5): -6.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 104.0±5.0 dyne/cm
Molar Volume: 143.1±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.293E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.63  (KowWin est)
  Log Kaw used:  -16.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8314
   Biowin2 (Non-Linear Model)     :   0.8736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1337
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0129
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 11.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  0.0782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0870 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.73
      Log Koc:  1.761 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.297E+014  hours   (2.207E+013 days)
    Half-Life from Model Lake : 5.779E+015  hours   (2.408E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.44e-007       9.14         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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