(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 447269
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1nc2c(n1C)cccc2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc2c(n1C)cccc2)C(=O)O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-21(2)18(27)24-9-13-8-23(11-19(13,12-24)17(25)26)10-16-20-14-6-4-5-7-15(14)22(16)3/h4-7,13H,8-12H2,1-3H3,(H,25,26)/t13-,19-/m0/s1
• InChIKey: LPIRMUOLJSIDLR-DJJJIMSYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4931073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6182733
• LogD (pH = 7.4): -2.6873248
• Log P: -2.6180825
• 摩尔折射率: 100.1458 cm^3
• 极化性: 39.593273 Å^3
• 极化表面积: 81.91 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3