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Search term: MXNQASHPCAMJHG-UCMVZMLTSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3S,3aS,9bS)-2-(1,3-Benzodioxol-5-ylsulfonyl)-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one | C19H19N3O5S

(3S,3aS,9bS)-2-(1,3-Benzodioxol-5-ylsulfonyl)-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one

  • Molecular FormulaC19H19N3O5S
  • Average mass401.436 Da
  • Monoisotopic mass401.104553 Da
  • ChemSpider ID59053160

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,3aS,9bS)-2-(1,3-Benzodioxol-5-ylsulfonyl)-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-on [German] [ACD/IUPAC Name]
(3S,3aS,9bS)-2-(1,3-Benzodioxol-5-ylsulfonyl)-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one [ACD/IUPAC Name]
(3S,3aS,9bS)-2-(1,3-Benzodioxol-5-ylsulfonyl)-3,5-diméthyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphtyridin-4-one [French] [ACD/IUPAC Name]
4H-Pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-(1,3-benzodioxol-5-ylsulfonyl)-1,2,3,3a,5,9b-hexahydro-3,5-dimethyl-, (3S,3aS,9bS)- [ACD/Index Name]
(3s,3as,9bs)-2-[(2h-1,3-Benzodioxol-5-Yl)sulfonyl]-3,5-Dimethyl-1,2,3,3a,5,9b-Hexahydro-4h-Pyrrolo[3,4-C][1,6]naphthyridin-4-One
7C6

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

Density: 1.4±0.1 g/cm3
Boiling Point: 640.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.4±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 100.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 30.34
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.81
ACD/KOC (pH 7.4): 149.38
Polar Surface Area: 97 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 280.8±3.0 cm3

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