ChemSpider 2D Image | Ethyl (4aS,7aR)-4-(N,N-dimethylglycyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide | C13H23N3O5S

Ethyl (4aS,7aR)-4-(N,N-dimethylglycyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

  • Molecular FormulaC13H23N3O5S
  • Average mass333.404 Da
  • Monoisotopic mass333.135834 Da
  • ChemSpider ID29443867

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aS,7aR) 6,6-Dioxyde de 4-(N,N-diméthylglycyl)hexahydrothiéno[3,4-b]pyrazine-1(2H)-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (4aS,7aR)-4-(N,N-dimethylglycyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide [ACD/IUPAC Name]
Ethyl-(4aS,7aR)-4-(N,N-dimethylglycyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-carboxylat-6,6-dioxid [German] [ACD/IUPAC Name]
Thieno[3,4-b]pyrazine-1(2H)-carboxylic acid, 4-[2-(dimethylamino)acetyl]hexahydro-, ethyl ester, 6,6-dioxide, (4aS,7aR)- [ACD/Index Name]
ethyl (4aS*,7aR*)-4-(N,N-dimethylglycyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.9±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 80.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -2.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.32
Polar Surface Area: 96 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 255.0±3.0 cm3

Click to predict properties on the Chemicalize site


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