(3aR,6aS)-5-(4-methanesulfonylbenzoyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 439780
• 分子式: C15H16N2O6S
• 平均质量: 352.36234
• 单一同位素质量: 352.07290724
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(S(=O)(=O)C)cc1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1ccc(cc1)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C15H16N2O6S/c1-24(22,23)10-4-2-9(3-5-10)13(19)17-6-11-12(18)16-7-15(11,8-17)14(20)21/h2-5,11H,6-8H2,1H3,(H,16,18)(H,20,21)/t11-,15+/m0/s1
• InChIKey: CZKOELSQSSZGHS-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(4-methanesulfonylbenzoyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(4-methanesulfonylbenzoyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[4-(methylsulfonyl)benzoyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.267071
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.728873
• LogD (pH = 7.4): -4.9476714
• Log P: -1.5147982
• 摩尔折射率: 83.3795 cm^3
• 极化性: 32.503735 Å^3
• 极化表面积: 120.85 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: 2
• Log P: -2.52
• LOG S: -0.93
• 极化表面积: 120.85 Å^2
• 可自由旋转的化学键: 3