ChemSpider 2D Image | (7R,10aR)-5-Oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]octahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid | C19H24N2O4S2

(7R,10aR)-5-Oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]octahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

  • Molecular FormulaC19H24N2O4S2
  • Average mass408.535 Da
  • Monoisotopic mass408.117737 Da
  • ChemSpider ID68027130

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(7R,10aR)-5-Oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]octahydro-7H-pyrido[2,1-b][1,3]thiazepin-7-carbonsäure [German] [ACD/IUPAC Name]
(7R,10aR)-5-Oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]octahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid [ACD/IUPAC Name]
7H-Pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid, octahydro-4-[(2-mercapto-1-oxo-3-phenylpropyl)amino]-5-oxo-, (7R,10aR)- [ACD/Index Name]
Acide (7R,10aR)-5-oxo-4-[(3-phényl-2-sulfanylpropanoyl)amino]octahydro-7H-pyrido[2,1-b][1,3]thiazépine-7-carboxylique [French] [ACD/IUPAC Name]
Omapatrilat [INN] [JAN] [USAN] [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 724.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.0±3.0 kJ/mol
Flash Point: 391.8±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 108.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.81
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 298.0±5.0 cm3

Click to predict properties on the Chemicalize site


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