ChemSpider 2D Image | (1S,9S)-9-{[(1S)-1-Carboxy-3-(~2~H_5_)phenylpropyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid | C20H22D5N3O5

(1S,9S)-9-{[(1S)-1-Carboxy-3-(2H5)phenylpropyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid

  • Molecular FormulaC20H22D5N3O5
  • Average mass394.476 Da
  • Monoisotopic mass394.226440 Da
  • ChemSpider ID58779802

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,9S)-9-{[(1S)-1-Carboxy-3-(2H5)phenylpropyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-1-carbonsäure [German] [ACD/IUPAC Name]
(1S,9S)-9-{[(1S)-1-Carboxy-3-(2H5)phenylpropyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid [ACD/IUPAC Name]
6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[(1S)-1-carboxy-3-(phenyl-d5)propyl]amino]octahydro-10-oxo-, (1S,9S)- [ACD/Index Name]
Acide (1S,9S)-9-{[(1S)-1-carboxy-3-(2H5)phénylpropyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazépine-1-carboxylique [French] [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: 618.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 328.1±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 102.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -3.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 289.3±5.0 cm3

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