(3aS,6aS)-2-(2-methoxy-5-methylbenzenesulfonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 787119
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O)C
• InChI: InChI=1S/C16H22N2O5S/c1-11-4-5-13(23-3)14(6-11)24(21,22)18-8-12-7-17(2)9-16(12,10-18)15(19)20/h4-6,12H,7-10H2,1-3H3,(H,19,20)/t12-,16-/m0/s1
• InChIKey: ACPUXZJMACIJPR-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-methoxy-5-methylbenzenesulfonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-methoxy-5-methylbenzenesulfonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(2-methoxy-5-methylphenyl)sulfonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7263913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0912514
• LogD (pH = 7.4): -2.1120217
• Log P: -2.0914454
• 摩尔折射率: 89.1833 cm^3
• 极化性: 35.279846 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.9
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3