ChemSpider 2D Image | 2-(2-Chloro-4-fluorophenyl)-1-[(1S,5R)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethanone | C21H23ClFN3O

2-(2-Chloro-4-fluorophenyl)-1-[(1S,5R)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethanone

  • Molecular FormulaC21H23ClFN3O
  • Average mass387.878 Da
  • Monoisotopic mass387.151367 Da
  • ChemSpider ID29468892

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-(2-Chlor-4-fluorphenyl)-1-[(1S,5R)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethanon [German] [ACD/IUPAC Name]
2-(2-Chloro-4-fluorophenyl)-1-[(1S,5R)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethanone [ACD/IUPAC Name]
2-(2-Chloro-4-fluorophényl)-1-[(1S,5R)-3-(3-pyridinylméthyl)-3,6-diazabicyclo[3.2.2]non-6-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(2-chloro-4-fluorophenyl)-1-[(1S,5R)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]- [ACD/Index Name]
(1S*,5R*)-6-[(2-chloro-4-fluorophenyl)acetyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

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

Density: 1.3±0.1 g/cm3
Boiling Point: 546.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.3±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.88
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 28.75
ACD/KOC (pH 7.4): 285.63
Polar Surface Area: 36 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 302.5±3.0 cm3

Click to predict properties on the Chemicalize site


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