ChemSpider 2D Image | Methyl 3-({3-[(4aR,7aS)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoyl}amino)-2-thiophenecarboxylate | C15H21N3O5S2

Methyl 3-({3-[(4aR,7aS)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoyl}amino)-2-thiophenecarboxylate

  • Molecular FormulaC15H21N3O5S2
  • Average mass387.474 Da
  • Monoisotopic mass387.092255 Da
  • ChemSpider ID29568371

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Thiophenecarboxylic acid, 3-[[3-[(4aR,7aS)-hexahydro-6,6-dioxidothieno[3,4-b]pyrazin-1(2H)-yl]-1-oxopropyl]amino]-, methyl ester [ACD/Index Name]
3-({3-[(4aR,7aS)-6,6-Dioxydohexahydrothiéno[3,4-b]pyrazin-1(2H)-yl]propanoyl}amino)-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-({3-[(4aR,7aS)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoyl}amino)-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-3-({3-[(4aR,7aS)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoyl}amino)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
methyl 3-({3-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoyl}amino)thiophene-2-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 701.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.2±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.24
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.22
Polar Surface Area: 141 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 276.8±3.0 cm3

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