ChemSpider 2D Image | (2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl D-valinate | C24H38N2O4

(2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl D-valinate

  • Molecular FormulaC24H38N2O4
  • Average mass418.569 Da
  • Monoisotopic mass418.283173 Da
  • ChemSpider ID107444846

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isochinolin-2-yl-D-valinat [German] [ACD/IUPAC Name]
(2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl D-valinate [ACD/IUPAC Name]
D-Valinate de (2S,3R,11bR)-3-isobutyl-9,10-diméthoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoléin-2-yle [French] [ACD/IUPAC Name]
D-Valine, (2S,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.6±30.1 °C
Index of Refraction: 1.548
Molar Refractivity: 118.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.32
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 228.08
ACD/KOC (pH 7.4): 1154.93
Polar Surface Area: 74 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 373.8±5.0 cm3

Click to predict properties on the Chemicalize site


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