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

• ChemBase编号: 389664
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1nc(nc(c1)O)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(O)nc(n1)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C19H26N4O4/c1-12-20-15(6-16(24)21-12)9-22-7-14-8-23(11-19(14,10-22)18(26)27)17(25)13-4-2-3-5-13/h6,13-14H,2-5,7-11H2,1H3,(H,26,27)(H,20,21,24)/t14-,19-/m0/s1
• InChIKey: WPANAZXWTSJTOT-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.926928
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6650006
• LogD (pH = 7.4): -1.9375144
• Log P: -1.6628603
• 摩尔折射率: 98.2036 cm^3
• 极化性: 37.825565 Å^3
• 极化表面积: 106.86 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: 7
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.84
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 4