ChemSpider 2D Image | 1-[(3S,3aS,7aR)-5-(3-Fluorobenzyl)-3-(3-thienyl)octahydro-1H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethyl-1-propanone | C23H29FN2OS

1-[(3S,3aS,7aR)-5-(3-Fluorobenzyl)-3-(3-thienyl)octahydro-1H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethyl-1-propanone

  • Molecular FormulaC23H29FN2OS
  • Average mass400.553 Da
  • Monoisotopic mass400.198456 Da
  • ChemSpider ID60590799

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(3S,3aS,7aR)-5-(3-Fluorbenzyl)-3-(3-thienyl)octahydro-1H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethyl-1-propanon [German] [ACD/IUPAC Name]
1-[(3S,3aS,7aR)-5-(3-Fluorobenzyl)-3-(3-thienyl)octahydro-1H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethyl-1-propanone [ACD/IUPAC Name]
1-[(3S,3aS,7aR)-5-(3-Fluorobenzyl)-3-(3-thiényl)octahydro-1H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-diméthyl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]octahydro-3-(3-thienyl)-1H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethyl- [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: 522.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.9±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 112.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 21.09
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 219.36
ACD/KOC (pH 7.4): 1074.69
Polar Surface Area: 52 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 339.8±3.0 cm3

Click to predict properties on the Chemicalize site


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