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Search term: XJMWSIAJCSHRJK-RBUKOAKNSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1-Phenyl-3-[(2S,3R)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]urea | C20H24N4O

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

  • Molecular FormulaC20H24N4O
  • Average mass336.431 Da
  • Monoisotopic mass336.195007 Da
  • ChemSpider ID26367061

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Phenyl-3-[(2S,3R)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]harnstoff [German] [ACD/IUPAC Name]
1-Phenyl-3-[(2S,3R)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]urea [ACD/IUPAC Name]
1-Phényl-3-[(2S,3R)-2-(3-pyridinylméthyl)-1-azabicyclo[2.2.2]oct-3-yl]urée [French] [ACD/IUPAC Name]
Urea, N-phenyl-N'-[(2S,3R)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]- [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: 496.6±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.2±27.6 °C
Index of Refraction: 1.638
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 13.35
Polar Surface Area: 57 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 273.0±5.0 cm3

Click to predict properties on the Chemicalize site


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