ChemSpider 2D Image | (5'S,11R,12S,13S,13bS)-2,2'-Diamino-11-(aminomethyl)-12-chloro-5'-hydroxy-1,1',3a,5',10a,11,12,13a-octahydro-8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13,4'-imidaz ol]-8-one | C17H22ClN9O2

(5'S,11R,12S,13S,13bS)-2,2'-Diamino-11-(aminomethyl)-12-chloro-5'-hydroxy-1,1',3a,5',10a,11,12,13a-octahydro-8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13,4'-imidaz ol]-8-one

  • Molecular FormulaC17H22ClN9O2
  • Average mass419.869 Da
  • Monoisotopic mass419.158508 Da
  • ChemSpider ID74056535

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(5'S,11R,12S,13S,13bS)-2,2'-Diamino-11-(aminomethyl)-12-chloro-5'-hydroxy-1,1',3a,5',10a,11,12,13a-octahydro-8H,10H-spiro[cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13,4'-imidaz ol]-8-one [ACD/IUPAC Name]
Spiro[8H-cyclopenta[3,4]pyrrolo[1,2-a]imidazo[4,5-b]pyrrolo[1,2-d]pyrazine-13(10H),4'-[4H]imidazol]-8-one, 2,2'-diamino-11-(aminomethyl)-12-chloro-1,1',3a,5',10a,11,12,13a-octahydro-5'-hydroxy-, (5'S, 11R,12S,13S,13bS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.3±0.1 g/cm3
Boiling Point: 797.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 436.1±35.7 °C
Index of Refraction: 2.153
Molar Refractivity: 98.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: -2.48
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 172 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 140.2±7.0 dyne/cm
Molar Volume: 180.4±7.0 cm3

Click to predict properties on the Chemicalize site


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