(3aS,6aS)-1-(3,4-dimethoxybenzenesulfonyl)-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 316960
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](CC1)CNC2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C14H20N2O4S/c1-19-13-4-3-11(7-14(13)20-2)21(17,18)16-6-5-10-8-15-9-12(10)16/h3-4,7,10,12,15H,5-6,8-9H2,1-2H3/t10-,12+/m0/s1
• InChIKey: UGHUMVKRGIURGQ-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-(3,4-dimethoxybenzenesulfonyl)-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-(3,4-dimethoxybenzenesulfonyl)-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: (3aS,6aS)-1-[(3,4-dimethoxyphenyl)sulfonyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9140558
• LogD (pH = 7.4): -2.1559672
• Log P: 0.3008753
• Molar Refractivity: 78.9115 cm^3
• Polarizability: 31.799314 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -2.11
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3