ChemSpider 2D Image | (3aS,6aS)-2-(Ethylsulfonyl)-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid | C15H21N3O5S2

(3aS,6aS)-2-(Ethylsulfonyl)-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

  • Molecular FormulaC15H21N3O5S2
  • Average mass387.474 Da
  • Monoisotopic mass387.092255 Da
  • ChemSpider ID30937546

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,6aS)-2-(Ethylsulfonyl)-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-carbonsäure [German] [ACD/IUPAC Name]
(3aS,6aS)-2-(Ethylsulfonyl)-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid [ACD/IUPAC Name]
Acide (3aS,6aS)-2-(éthylsulfonyl)-5-[2-(2-méthyl-1,3-thiazol-4-yl)acétyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylique [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid, 2-(ethylsulfonyl)hexahydro-5-[2-(2-methyl-4-thiazolyl)acetyl]-, (3aS,6aS)- [ACD/Index Name]
(3aS*,6aS*)-2-(ethylsulfonyl)-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 643.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 343.1±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): -2.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 76.6±5.0 dyne/cm
Molar Volume: 256.3±5.0 cm3

Click to predict properties on the Chemicalize site


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