ChemSpider 2D Image | (3R,3aR,7aS)-1-Benzyl-3-(3,4-difluorophenyl)-5-(2-methoxybenzyl)octahydro-1H-pyrrolo[3,2-c]pyridine | C28H30F2N2O

(3R,3aR,7aS)-1-Benzyl-3-(3,4-difluorophenyl)-5-(2-methoxybenzyl)octahydro-1H-pyrrolo[3,2-c]pyridine

  • Molecular FormulaC28H30F2N2O
  • Average mass448.547 Da
  • Monoisotopic mass448.232605 Da
  • ChemSpider ID68417265
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3R,3aR,7aS)-1-Benzyl-3-(3,4-difluorophenyl)-5-(2-methoxybenzyl)octahydro-1H-pyrrolo[3,2-c]pyridine [ACD/IUPAC Name]
(3R,3aR,7aS)-1-Benzyl-3-(3,4-difluorophényl)-5-(2-méthoxybenzyl)octahydro-1H-pyrrolo[3,2-c]pyridine [French] [ACD/IUPAC Name]
(3R,3aR,7aS)-1-Benzyl-3-(3,4-difluorphenyl)-5-(2-methoxybenzyl)octahydro-1H-pyrrolo[3,2-c]pyridin [German] [ACD/IUPAC Name]
1H-Pyrrolo[3,2-c]pyridine, 3-(3,4-difluorophenyl)octahydro-5-[(2-methoxyphenyl)methyl]-1-(phenylmethyl)-, (3R,3aR,7aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.4±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 126.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 9.19
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 189.88
ACD/KOC (pH 7.4): 627.71
Polar Surface Area: 16 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 376.0±3.0 cm3

Click to predict properties on the Chemicalize site






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