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

• ChemBase编号: 424717
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1cnc(nc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cnc(nc1)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-13-20-6-14(7-21-13)8-22-9-16-10-23(12-19(16,11-22)18(25)26)17(24)15-4-2-3-5-15/h6-7,15-16H,2-5,8-12H2,1H3,(H,25,26)/t16-,19-/m0/s1
• InChIKey: YKPKAYOBPODSQF-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9505258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.226091
• LogD (pH = 7.4): -2.2596276
• Log P: -2.2264266
• 摩尔折射率: 96.4314 cm^3
• 极化性: 37.181484 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.4
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4