(3aS,6aS)-2-methanesulfonyl-5-[2-oxo-2-(piperidin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 491618
• 分子式: C15H25N3O5S
• 平均质量: 359.4411
• 单一同位素质量: 359.15149192
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)CC(=O)N1CCCCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCCC1)CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C15H25N3O5S/c1-24(22,23)18-8-12-7-16(10-15(12,11-18)14(20)21)9-13(19)17-5-3-2-4-6-17/h12H,2-11H2,1H3,(H,20,21)/t12-,15-/m0/s1
• InChIKey: ZZXDSFIBFBZBJA-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methanesulfonyl-5-[2-oxo-2-(piperidin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methanesulfonyl-5-[2-oxo-2-(piperidin-1-yl)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(methylsulfonyl)-5-[2-oxo-2-(1-piperidinyl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0026522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5776615
• LogD (pH = 7.4): -4.721975
• Log P: -4.5785184
• 摩尔折射率: 87.3721 cm^3
• 极化性: 34.879185 Å^3
• 极化表面积: 98.23 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: 0.53
• LOG S: -2.27
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 3