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

• ChemBase编号: 795069
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)c1c(c(ncc1)OC)C#N)C(=O)O
• Canonical SMILES: N#Cc1c(OC)nccc1N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C17H21N5O4/c1-20(2)16(25)22-8-11-7-21(9-17(11,10-22)15(23)24)13-4-5-19-14(26-3)12(13)6-18/h4-5,11H,7-10H2,1-3H3,(H,23,24)/t11-,17-/m0/s1
• InChIKey: LZXWSEHYNMNTEH-GTNSWQLSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5495687
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.975139
• LogD (pH = 7.4): -3.7471123
• Log P: -1.0982342
• 摩尔折射率: 93.2389 cm^3
• 极化性: 34.865417 Å^3
• 极化表面积: 110.0 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: 1.09
• LOG S: -3.02
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 3