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

• ChemBase编号: 520702
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1nc(c(n1C)C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc(c(n1C)C)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C20H30N4O3/c1-13-14(2)22(3)17(21-13)10-23-8-16-9-24(12-20(16,11-23)19(26)27)18(25)15-6-4-5-7-15/h15-16H,4-12H2,1-3H3,(H,26,27)/t16-,20-/m0/s1
• InChIKey: ODXCUYBMSAWQOF-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(trimethyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentanecarbonyl-5-[(trimethylimidazol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3870525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0547118
• LogD (pH = 7.4): -2.1293302
• Log P: -2.0433664
• 摩尔折射率: 102.0624 cm^3
• 极化性: 39.30721 Å^3
• 极化表面积: 78.67 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: 1.98
• LOG S: -3.62
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4