ChemSpider 2D Image | (4'S)-2'-Cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid | C21H27NO3

(4'S)-2'-Cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID98606762

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4'S)-2'-Cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carbonsäure [German] [ACD/IUPAC Name]
(4'S)-2'-Cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid [ACD/IUPAC Name]
Acide (4'S)-2'-cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylique [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,3'(2'H)-isoquinoline]-4'-carboxylic acid, 2'-cyclohexyl-1',4'-dihydro-1'-oxo-, (4'S)- [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: 546.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 284.0±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 95.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 26.80
ACD/KOC (pH 5.5): 138.70
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.55
Polar Surface Area: 58 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 278.0±5.0 cm3

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