ChemSpider 2D Image | (1S,2R,4R)-1-[(Dicyclohexylsulfamoyl)methyl]-7,7-dimethylbicyclo[2.2.1]hept-2-yl alpha-cyano-D-phenylalaninate | C32H47N3O4S

(1S,2R,4R)-1-[(Dicyclohexylsulfamoyl)methyl]-7,7-dimethylbicyclo[2.2.1]hept-2-yl α-cyano-D-phenylalaninate

  • Molecular FormulaC32H47N3O4S
  • Average mass569.798 Da
  • Monoisotopic mass569.328735 Da
  • ChemSpider ID9909203

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,4R)-1-[(Dicyclohexylsulfamoyl)methyl]-7,7-dimethylbicyclo[2.2.1]hept-2-yl α-cyano-D-phenylalaninate [ACD/IUPAC Name]
(1S,2R,4R)-1-[(Dicyclohexylsulfamoyl)methyl]-7,7-dimethylbicyclo[2.2.1]hept-2-yl-α-cyan-D-phenylalaninat [German] [ACD/IUPAC Name]
D-Phenylalanine, α-cyano-, (1S,2R,4R)-1-[[(dicyclohexylamino)sulfonyl]methyl]-7,7-dimethylbicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
α-Cyano-D-phénylalaninate de (1S,2R,4R)-1-[(dicyclohexylsulfamoyl)méthyl]-7,7-diméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC 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: 688.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 369.9±34.3 °C
Index of Refraction: 1.588
Molar Refractivity: 157.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.09
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 63070.90
ACD/KOC (pH 5.5): 94891.38
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 63107.13
ACD/KOC (pH 7.4): 94945.88
Polar Surface Area: 122 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 466.8±5.0 cm3

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