ChemSpider 2D Image | (10a'S,12'R)-12'-Hydroxy-3'-isopropyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6',7',10a',11',12',13'-hexahydrospiro[piperidine-4,8'-pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecin]-10'(9'H)-one 15',1 5'-dioxide | C26H37N5O5S

(10a'S,12'R)-12'-Hydroxy-3'-isopropyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6',7',10a',11',12',13'-hexahydrospiro[piperidine-4,8'-pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecin]-10'(9'H)-one 15',1 5'-dioxide

  • Molecular FormulaC26H37N5O5S
  • Average mass531.667 Da
  • Monoisotopic mass531.251526 Da
  • ChemSpider ID71298501

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(10a'S,12'R)-12'-Hydroxy-3'-isopropyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6',7',10a',11',12',13'-hexahydrospiro[piperidine-4,8'-pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecin]-10'(9'H)-one 15',1 5'-dioxide [ACD/IUPAC Name]
Spiro[piperidine-4,8'-[8H]pyrrolo[1,2-b][9,1,2,5]benzoxathiadiazacycloundecin]-10'(9'H)-one, 6',7',10'a,11',12',13'-hexahydro-12'-hydroxy-3'-(1-methylethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-, 15', 15'-dioxide, (10a'S,12'R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 140.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.41
Polar Surface Area: 125 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 373.9±7.0 cm3

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