ChemSpider 2D Image | 1-(4-Bromophenyl)-3-[(2R,3R)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]urea | C20H23BrN4O

1-(4-Bromophenyl)-3-[(2R,3R)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]urea

  • Molecular FormulaC20H23BrN4O
  • Average mass415.327 Da
  • Monoisotopic mass414.105530 Da
  • ChemSpider ID23260127

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(4-Bromophenyl)-3-[(2R,3R)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]urea [ACD/IUPAC Name]
1-(4-Bromophényl)-3-[(2R,3R)-2-(3-pyridinylméthyl)-1-azabicyclo[2.2.2]oct-3-yl]urée [French] [ACD/IUPAC Name]
1-(4-bromophenyl)-3-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]urea
1-(4-Bromphenyl)-3-[(2R,3R)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(4-bromophenyl)-N'-[(2R,3R)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]- [ACD/Index Name]
1-(4-Bromo-phenyl)-3-((2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-urea
CHEMBL193866

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

Density: 1.5±0.1 g/cm3
Boiling Point: 530.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.6±30.1 °C
Index of Refraction: 1.663
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.77
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 10.27
ACD/KOC (pH 7.4): 76.43
Polar Surface Area: 57 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 285.8±5.0 cm3

Click to predict properties on the Chemicalize site


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