ChemSpider 2D Image | [(3S,3aS,7aR)-3-(2,4-Difluorophenyl)octahydro-1H-pyrrolo[3,2-c]pyridin-1-yl]{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}methanone | C26H31F2N3O2

[(3S,3aS,7aR)-3-(2,4-Difluorophenyl)octahydro-1H-pyrrolo[3,2-c]pyridin-1-yl]{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}methanone

  • Molecular FormulaC26H31F2N3O2
  • Average mass455.540 Da
  • Monoisotopic mass455.238434 Da
  • ChemSpider ID60575201
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[(3S,3aS,7aR)-3-(2,4-Difluorophenyl)octahydro-1H-pyrrolo[3,2-c]pyridin-1-yl]{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}methanone [ACD/IUPAC Name]
[(3S,3aS,7aR)-3-(2,4-Difluorophényl)octahydro-1H-pyrrolo[3,2-c]pyridin-1-yl]{4-[2-(1-pyrrolidinyl)éthoxy]phényl}méthanone [French] [ACD/IUPAC Name]
[(3S,3aS,7aR)-3-(2,4-Difluorphenyl)octahydro-1H-pyrrolo[3,2-c]pyridin-1-yl]{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}methanon [German] [ACD/IUPAC Name]
Methanone, [(3S,3aS,7aR)-3-(2,4-difluorophenyl)octahydro-1H-pyrrolo[3,2-c]pyridin-1-yl][4-[2-(1-pyrrolidinyl)ethoxy]phenyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 595.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.7±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 122.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 45 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 373.7±3.0 cm3

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