(3aS,6aS)-2-(dimethylcarbamoyl)-5-[2-(6-methylpyridin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 831067
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)CCc1nc(ccc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCc1cccc(n1)C)C(=O)O)N(C)C
• InChI: InChI=1S/C18H26N4O3/c1-13-5-4-6-15(19-13)7-8-21-9-14-10-22(17(25)20(2)3)12-18(14,11-21)16(23)24/h4-6,14H,7-12H2,1-3H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: FJPXWXJWTGSNBZ-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[2-(6-methylpyridin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[2-(6-methylpyridin-2-yl)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[2-(6-methylpyridin-2-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.16122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0208771
• LogD (pH = 7.4): -2.991424
• Log P: -2.9888303
• 摩尔折射率: 93.6234 cm^3
• 极化性: 36.17373 Å^3
• 极化表面积: 76.98 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: 0.98
• LOG S: -1.26
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4