ChemSpider 2D Image | Methyl 1-{[(1S,2aR,8bR)-1-cyano-1,2a,4-trimethyl-3-oxo-2,2a,3,4-tetrahydrocyclobuta[c]quinolin-8b(1H)-yl]carbonyl}-L-prolinate | C22H25N3O4

Methyl 1-{[(1S,2aR,8bR)-1-cyano-1,2a,4-trimethyl-3-oxo-2,2a,3,4-tetrahydrocyclobuta[c]quinolin-8b(1H)-yl]carbonyl}-L-prolinate

  • Molecular FormulaC22H25N3O4
  • Average mass395.452 Da
  • Monoisotopic mass395.184509 Da
  • ChemSpider ID30653412

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-{[(1S,2aR,8bR)-1-Cyano-1,2a,4-triméthyl-3-oxo-2,2a,3,4-tétrahydrocyclobuta[c]quinoléin-8b(1H)-yl]carbonyl}-L-prolinate de méthyle [French] [ACD/IUPAC Name]
L-Proline, 1-[[(1S,2aR,8bR)-1-cyano-2,2a,3,4-tetrahydro-1,2a,4-trimethyl-3-oxocyclobuta[c]quinolin-8b(1H)-yl]carbonyl]-, methyl ester [ACD/Index Name]
Methyl 1-{[(1S,2aR,8bR)-1-cyano-1,2a,4-trimethyl-3-oxo-2,2a,3,4-tetrahydrocyclobuta[c]quinolin-8b(1H)-yl]carbonyl}-L-prolinate [ACD/IUPAC Name]
Methyl-1-{[(1S,2aR,8bR)-1-cyan-1,2a,4-trimethyl-3-oxo-2,2a,3,4-tetrahydrocyclobuta[c]chinolin-8b(1H)-yl]carbonyl}-L-prolinat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.6±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 104.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.76
ACD/KOC (pH 5.5): 227.29
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.76
ACD/KOC (pH 7.4): 227.29
Polar Surface Area: 91 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 299.9±5.0 cm3

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