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

• ChemBase编号: 616202
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1nc(cc(n1)C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc(C)cc(n1)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-13-7-14(2)22-17(21-13)10-23-8-16-9-24(12-20(16,11-23)19(26)27)18(25)15-5-3-4-6-15/h7,15-16H,3-6,8-12H2,1-2H3,(H,26,27)/t16-,20-/m0/s1
• InChIKey: BIQHLAUWBFXADO-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1522257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7140801
• LogD (pH = 7.4): -2.0997846
• Log P: -1.7102588
• 摩尔折射率: 100.5007 cm^3
• 极化性: 38.940403 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: 2.06
• LOG S: -3.67
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4