(3aS,6aS)-2-methanesulfonyl-5-[2-(pyridin-3-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 594452
• 分子式: C15H19N3O5S
• 平均质量: 353.39346
• 单一同位素质量: 353.10454172
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)C(=O)Cc1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C15H19N3O5S/c1-24(22,23)18-8-12-7-17(9-15(12,10-18)14(20)21)13(19)5-11-3-2-4-16-6-11/h2-4,6,12H,5,7-10H2,1H3,(H,20,21)/t12-,15-/m0/s1
• InChIKey: ASAXQOMALZUWHX-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6606758
• LogD (pH = 7.4): -5.1951065
• Log P: -3.0061414
• 摩尔折射率: 84.3661 cm^3
• 极化性: 33.57603 Å^3
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.5445936

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -1.22
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 3