ChemSpider 2D Image | 3-[(4aS,7aR)-4-[2-(Dimethylamino)-2-oxoethyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid | C13H23N3O5S

3-[(4aS,7aR)-4-[2-(Dimethylamino)-2-oxoethyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

  • Molecular FormulaC13H23N3O5S
  • Average mass333.404 Da
  • Monoisotopic mass333.135834 Da
  • ChemSpider ID29538264

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-[(4aS,7aR)-4-[2-(Dimethylamino)-2-oxoethyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid [ACD/IUPAC Name]
3-[(4aS,7aR)-4-[2-(Dimethylamino)-2-oxoethyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(4aS,7aR)-4-[2-(diméthylamino)-2-oxoéthyl]-6,6-dioxydohexahydrothiéno[3,4-b]pyrazin-1(2H)-yl]propanoïque [French] [ACD/IUPAC Name]
Thieno[3,4-b]pyrazine-1(2H)-propanoic acid, 4-[2-(dimethylamino)-2-oxoethyl]hexahydro-, 6,6-dioxide, (4aS,7aR)- [ACD/Index Name]
3-[(4aS*,7aR*)-4-[2-(dimethylamino)-2-oxoethyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 604.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 319.6±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 80.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.71
ACD/LogD (pH 5.5): -2.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 253.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement