ChemSpider 2D Image | {(1S,3R,7R,9R,10S,12R)-3-[4-(Benzyloxy)butyl]-12-methyl-4,5-diazatetracyclo[7.4.0.0~3,7~.0~5,10~]tridec-4-yl}(phenyl)methanone | C30H38N2O2

{(1S,3R,7R,9R,10S,12R)-3-[4-(Benzyloxy)butyl]-12-methyl-4,5-diazatetracyclo[7.4.0.03,7.05,10]tridec-4-yl}(phenyl)methanone

  • Molecular FormulaC30H38N2O2
  • Average mass458.635 Da
  • Monoisotopic mass458.293335 Da
  • ChemSpider ID30659306

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

{(1S,3R,7R,9R,10S,12R)-3-[4-(Benzyloxy)butyl]-12-methyl-4,5-diazatetracyclo[7.4.0.03,7.05,10]tridec-4-yl}(phenyl)methanon [German] [ACD/IUPAC Name]
{(1S,3R,7R,9R,10S,12R)-3-[4-(Benzyloxy)butyl]-12-methyl-4,5-diazatetracyclo[7.4.0.03,7.05,10]tridec-4-yl}(phenyl)methanone [ACD/IUPAC Name]
{(1S,3R,7R,9R,10S,12R)-3-[4-(Benzyloxy)butyl]-12-méthyl-4,5-diazatétracyclo[7.4.0.03,7.05,10]tridéc-4-yl}(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [(3R,4R,5aR,6S,8R,9aS)-octahydro-8-methyl-3-[4-(phenylmethoxy)butyl]-1,4:3,6-dimethano-1H-1,2-benzodiazepin-2(3H)-yl]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: 562.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.2±27.9 °C
Index of Refraction: 1.622
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7644.69
ACD/KOC (pH 5.5): 20724.59
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7944.78
ACD/KOC (pH 7.4): 21538.11
Polar Surface Area: 33 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 386.7±5.0 cm3

Click to predict properties on the Chemicalize site


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