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

• ChemBase编号: 506182
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1cnc(nc1)OC)C(=O)O
• Canonical SMILES: COc1ncc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-25-16-18-4-11(5-19-16)6-20-7-13-8-21(14(22)12-2-3-12)10-17(13,9-20)15(23)24/h4-5,12-13H,2-3,6-10H2,1H3,(H,23,24)/t13-,17-/m1/s1
• InChIKey: OQGLNBAXRIQGIE-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6937778
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9530175
• LogD (pH = 7.4): -3.0117645
• Log P: -2.953663
• 摩尔折射率: 89.0142 cm^3
• 极化性: 34.3143 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.9
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5