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

• ChemBase编号: 617162
• 分子式: C17H24N4O5S
• 平均质量: 396.46126
• 单一同位素质量: 396.14674089
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)c1ncc(C(=O)NCC)cc1)C(=O)O
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C17H24N4O5S/c1-3-18-15(22)12-5-6-14(19-7-12)20-8-13-9-21(27(25,26)4-2)11-17(13,10-20)16(23)24/h5-7,13H,3-4,8-11H2,1-2H3,(H,18,22)(H,23,24)/t13-,17-/m0/s1
• InChIKey: YWMCYOQISGOGDG-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(ethanesulfonyl)-5-[5-(ethylcarbamoyl)pyridin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(ethanesulfonyl)-5-[5-(ethylcarbamoyl)pyridin-2-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-{5-[(ethylamino)carbonyl]pyridin-2-yl}-5-(ethylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4326422
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5747619
• LogD (pH = 7.4): -3.9556503
• Log P: -1.9613117
• 摩尔折射率: 99.7811 cm^3
• 极化性: 38.186623 Å^3
• 极化表面积: 119.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.59
• 极化表面积: 119.91 Å^2
• 可自由旋转的化学键: 5