ChemSpider 2D Image | 3-(4-Chlorophenyl)propyl 1-[(3R,5R,7R)-adamantan-1-ylcarbamothioyl]-L-prolinate | C25H33ClN2O2S

3-(4-Chlorophenyl)propyl 1-[(3R,5R,7R)-adamantan-1-ylcarbamothioyl]-L-prolinate

  • Molecular FormulaC25H33ClN2O2S
  • Average mass461.060 Da
  • Monoisotopic mass460.195129 Da
  • ChemSpider ID23129057

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

1-[(3R,5R,7R)-Adamantan-1-ylcarbamothioyl]-L-prolinate de 3-(4-chlorophényl)propyle [French] [ACD/IUPAC Name]
3-(4-Chlorophenyl)propyl 1-[(3R,5R,7R)-adamantan-1-ylcarbamothioyl]-L-prolinate [ACD/IUPAC Name]
3-(4-chlorophenyl)propyl 1-[(3R,5R,7R)-tricyclo[3.3.1.13,7]dec-1-ylcarbamothioyl]-L-prolinate
3-(4-Chlorphenyl)propyl-1-[(3R,5R,7R)-adamantan-1-ylcarbamothioyl]-L-prolinat [German] [ACD/IUPAC Name]
L-Proline, 1-[thioxo(tricyclo[3.3.1.13,7]dec-1-ylamino)methyl]-, 3-(4-chlorophenyl)propyl ester [ACD/Index Name]
(S)-1-(Adamantan-1-ylthiocarbamoyl)-pyrrolidine-2-carboxylic acid 3-(4-chloro-phenyl)-propyl ester
CHEMBL33726

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.5±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 15281.21
ACD/KOC (pH 5.5): 34403.60
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 15281.67
ACD/KOC (pH 7.4): 34404.62
Polar Surface Area: 74 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 360.7±5.0 cm3

Click to predict properties on the Chemicalize site


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