ChemSpider 2D Image | (3aS,5S,9aS)-5-(5-Chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one | C22H27ClN4O

(3aS,5S,9aS)-5-(5-Chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

  • Molecular FormulaC22H27ClN4O
  • Average mass398.929 Da
  • Monoisotopic mass398.187347 Da
  • ChemSpider ID22867206

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,5S,9aS)-5-(5-Chlor-1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-on [German] [ACD/IUPAC Name]
(3aS,5S,9aS)-5-(5-Chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one [ACD/IUPAC Name]
(3aS,5S,9aS)-5-(5-Chloro-1,3-diméthyl-1H-pyrazol-4-yl)-2-(2-phényléthyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one [French] [ACD/IUPAC Name]
7H-Pyrrolo[3,4-g]pyrrolizin-1(2H)-one, 5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)hexahydro-2-(2-phenylethyl)-, (3aS,5S,9aS)- [ACD/Index Name]
(3aS*,5S*,9aS*)-5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 572.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.1±30.1 °C
Index of Refraction: 1.693
Molar Refractivity: 111.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 13.92
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 90.53
ACD/KOC (pH 7.4): 649.36
Polar Surface Area: 41 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 291.3±7.0 cm3

Click to predict properties on the Chemicalize site


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