ChemSpider 2D Image | (2S,3aS,9aS)-1-Benzyl-3a-methyl-2-(2-methyl-2-propanyl)decahydro-5H-pyrrolo[3,2-b]azocin-5-one | C21H32N2O

(2S,3aS,9aS)-1-Benzyl-3a-methyl-2-(2-methyl-2-propanyl)decahydro-5H-pyrrolo[3,2-b]azocin-5-one

  • Molecular FormulaC21H32N2O
  • Average mass328.492 Da
  • Monoisotopic mass328.251465 Da
  • ChemSpider ID32797138
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S,3aS,9aS)-1-Benzyl-3a-methyl-2-(2-methyl-2-propanyl)decahydro-5H-pyrrolo[3,2-b]azocin-5-on [German] [ACD/IUPAC Name]
(2S,3aS,9aS)-1-Benzyl-3a-methyl-2-(2-methyl-2-propanyl)decahydro-5H-pyrrolo[3,2-b]azocin-5-one [ACD/IUPAC Name]
(2S,3aS,9aS)-1-Benzyl-3a-méthyl-2-(2-méthyl-2-propanyl)décahydro-5H-pyrrolo[3,2-b]azocin-5-one [French] [ACD/IUPAC Name]
5H-Pyrrolo[3,2-b]azocin-5-one, 2-(1,1-dimethylethyl)decahydro-3a-methyl-1-(phenylmethyl)-, (2S,3aS,9aS)- [ACD/Index Name]
(2S,3aS,9aS)-1-benzyl-2-tert-butyl-3a-methyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
c21h32n2o

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

Density: 1.0±0.1 g/cm3
Boiling Point: 464.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 235.0±24.0 °C
Index of Refraction: 1.530
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 5.32
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 28.73
ACD/KOC (pH 7.4): 147.13
Polar Surface Area: 32 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 319.1±3.0 cm3

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