ChemSpider 2D Image | [(3S,3aS,7aR)-1-Benzyl-3-(2,4-difluorophenyl)octahydro-5H-pyrrolo[3,2-c]pyridin-5-yl]{5-[(diethylamino)methyl]-2-furyl}methanone | C30H35F2N3O2

[(3S,3aS,7aR)-1-Benzyl-3-(2,4-difluorophenyl)octahydro-5H-pyrrolo[3,2-c]pyridin-5-yl]{5-[(diethylamino)methyl]-2-furyl}methanone

  • Molecular FormulaC30H35F2N3O2
  • Average mass507.615 Da
  • Monoisotopic mass507.269745 Da
  • ChemSpider ID68382779

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(3S,3aS,7aR)-1-Benzyl-3-(2,4-difluorophenyl)octahydro-5H-pyrrolo[3,2-c]pyridin-5-yl]{5-[(diethylamino)methyl]-2-furyl}methanone [ACD/IUPAC Name]
[(3S,3aS,7aR)-1-Benzyl-3-(2,4-difluorophényl)octahydro-5H-pyrrolo[3,2-c]pyridin-5-yl]{5-[(diéthylamino)méthyl]-2-furyl}méthanone [French] [ACD/IUPAC Name]
[(3S,3aS,7aR)-1-Benzyl-3-(2,4-difluorphenyl)octahydro-5H-pyrrolo[3,2-c]pyridin-5-yl]{5-[(diethylamino)methyl]-2-furyl}methanon [German] [ACD/IUPAC Name]
Methanone, [5-[(diethylamino)methyl]-2-furanyl][(3S,3aS,7aR)-3-(2,4-difluorophenyl)octahydro-1-(phenylmethyl)-5H-pyrrolo[3,2-c]pyridin-5-yl]- [ACD/Index Name]
[(3S,3aS,7aR)-1-benzyl-3-(2,4-difluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[5-(diethylaminomethyl)furan-2-yl]methanone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.1±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 140.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 272.94
ACD/KOC (pH 7.4): 905.68
Polar Surface Area: 40 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 423.1±3.0 cm3

Click to predict properties on the Chemicalize site


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