ChemSpider 2D Image | [(5aS,8aR)-1-Methyl-2,2-dioxidohexahydropyrrolo[3,4-f][1,4,5]oxathiazepin-7(1H)-yl](4-morpholinyl)methanone | C12H21N3O5S

[(5aS,8aR)-1-Methyl-2,2-dioxidohexahydropyrrolo[3,4-f][1,4,5]oxathiazepin-7(1H)-yl](4-morpholinyl)methanone

  • Molecular FormulaC12H21N3O5S
  • Average mass319.377 Da
  • Monoisotopic mass319.120178 Da
  • ChemSpider ID67973826

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(5aS,8aR)-1-Methyl-2,2-dioxidohexahydropyrrolo[3,4-f][1,4,5]oxathiazepin-7(1H)-yl](4-morpholinyl)methanon [German] [ACD/IUPAC Name]
[(5aS,8aR)-1-Methyl-2,2-dioxidohexahydropyrrolo[3,4-f][1,4,5]oxathiazepin-7(1H)-yl](4-morpholinyl)methanone [ACD/IUPAC Name]
[(5aS,8aR)-1-Méthyl-2,2-dioxydohexahydropyrrolo[3,4-f][1,4,5]oxathiazépin-7(1H)-yl](4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [(5aS,8aR)-hexahydro-1-methyl-2,2-dioxidopyrrolo[3,4-f][1,4,5]oxathiazepin-7(1H)-yl]-4-morpholinyl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 497.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.9±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 75.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.52
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.72
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.72
Polar Surface Area: 88 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 234.0±3.0 cm3

Click to predict properties on the Chemicalize site


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