ChemSpider 2D Image | (3S)-1-Azabicyclo[2.2.2]oct-3-yl (1R)-1-(~2~H_5_)phenyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate | C23H21D5N2O2

(3S)-1-Azabicyclo[2.2.2]oct-3-yl (1R)-1-(2H5)phenyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate

  • Molecular FormulaC23H21D5N2O2
  • Average mass367.496 Da
  • Monoisotopic mass367.230804 Da
  • ChemSpider ID114553492

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1R)-1-(2H5)Phényl-3,4-dihydro-2(1H)-isoquinoléinecarboxylate de (3S)-1-azabicyclo[2.2.2]oct-3-yle [French] [ACD/IUPAC Name]
(3S)-1-Azabicyclo[2.2.2]oct-3-yl (1R)-1-(2H5)phenyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
(3S)-1-Azabicyclo[2.2.2]oct-3-yl-(1R)-1-(2H5)phenyl-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-(phenyl-d5)-, (3S)-1-azabicyclo[2.2.2]oct-3-yl ester, (1R)- [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: 505.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.5±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.99
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 10.53
ACD/KOC (pH 7.4): 64.69
Polar Surface Area: 33 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 290.6±5.0 cm3

Click to predict properties on the Chemicalize site


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