(3aR,6aR)-2-(3-methylbenzenesulfonyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 634071
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CN(C2)CC=C)C(=O)O)c1cc(ccc1)C
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C17H22N2O4S/c1-3-7-18-9-14-10-19(12-17(14,11-18)16(20)21)24(22,23)15-6-4-5-13(2)8-15/h3-6,8,14H,1,7,9-12H2,2H3,(H,20,21)/t14-,17-/m1/s1
• InChIKey: JEVPKTCCJXCICU-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(3-methylbenzenesulfonyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(3-methylbenzenesulfonyl)-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-[(3-methylphenyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.924457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1995931
• LogD (pH = 7.4): -1.2469577
• Log P: -1.2003748
• 摩尔折射率: 91.8828 cm^3
• 极化性: 36.1509 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.22
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4