(3aR,6aR)-2-cyclopropanecarbonyl-5-(4-methoxypyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 385322
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(c1nc(ccn1)OC)C2)C(=O)O
• Canonical SMILES: COc1ccnc(n1)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C16H20N4O4/c1-24-12-4-5-17-15(18-12)20-7-11-6-19(13(21)10-2-3-10)8-16(11,9-20)14(22)23/h4-5,10-11H,2-3,6-9H2,1H3,(H,22,23)/t11-,16-/m0/s1
• InChIKey: JXRBBOSHMWWLBM-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-5-(4-methoxypyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-5-(4-methoxypyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-(4-methoxypyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6058457
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2792437
• LogD (pH = 7.4): -2.7557633
• Log P: -0.5438639
• 摩尔折射率: 85.2136 cm^3
• 极化性: 32.119495 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.94
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4