ChemSpider 2D Image | 1-[(4aS,7aR)-4-(Methylsulfonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-(3-pyridinyl)-1-propanone | C15H21N3O5S2

1-[(4aS,7aR)-4-(Methylsulfonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-(3-pyridinyl)-1-propanone

  • Molecular FormulaC15H21N3O5S2
  • Average mass387.474 Da
  • Monoisotopic mass387.092255 Da
  • ChemSpider ID29546963

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(4aS,7aR)-4-(Methylsulfonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-(3-pyridinyl)-1-propanon [German] [ACD/IUPAC Name]
1-[(4aS,7aR)-4-(Methylsulfonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-(3-pyridinyl)-1-propanone [ACD/IUPAC Name]
1-[(4aS,7aR)-4-(Méthylsulfonyl)-6,6-dioxydohexahydrothiéno[3,4-b]pyrazin-1(2H)-yl]-3-(3-pyridinyl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[(4aS,7aR)-hexahydro-4-(methylsulfonyl)-6,6-dioxidothieno[3,4-b]pyrazin-1(2H)-yl]-3-(3-pyridinyl)- [ACD/Index Name]
(4aR*,7aS*)-1-(methylsulfonyl)-4-[3-(3-pyridinyl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 703.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 379.0±35.7 °C
Index of Refraction: 1.630
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.20
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.99
Polar Surface Area: 121 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 259.2±5.0 cm3

Click to predict properties on the Chemicalize site


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