ChemSpider 2D Image | (1R,3S,4R)-2-{N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl}-2-azabicyclo[2.2.2]octane-3-carboxylic acid | C21H28N2O5

(1R,3S,4R)-2-{N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl}-2-azabicyclo[2.2.2]octane-3-carboxylic acid

  • Molecular FormulaC21H28N2O5
  • Average mass388.457 Da
  • Monoisotopic mass388.199829 Da
  • ChemSpider ID28527723
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1R,3S,4R)-2-{N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl}-2-azabicyclo[2.2.2]octan-3-carbonsäure [German] [ACD/IUPAC Name]
(1R,3S,4R)-2-{N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl}-2-azabicyclo[2.2.2]octane-3-carboxylic acid [ACD/IUPAC Name]
2-Azabicyclo[2.2.2]octane-3-carboxylic acid, 2-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-1-oxopropyl]-, (3S)- [ACD/Index Name]
Acide (1R,3S,4R)-2-{N-[(1S)-1-carboxy-3-phénylpropyl]-L-alanyl}-2-azabicyclo[2.2.2]octane-3-carboxylique [French] [ACD/IUPAC Name]
90103-92-7 [RN]
zabiciprilat [INN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 632.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.2±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 304.9±3.0 cm3

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