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

• ChemBase编号: 662431
• 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(C2)c1cc(ncn1)OC)C(=O)O
• Canonical SMILES: COc1ncnc(c1)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C16H20N4O4/c1-24-13-4-12(17-9-18-13)19-5-11-6-20(14(21)10-2-3-10)8-16(11,7-19)15(22)23/h4,9-11H,2-3,5-8H2,1H3,(H,22,23)/t11-,16-/m1/s1
• InChIKey: NXYMIQSAOFAFML-BDJLRTHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3950348
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4673802
• LogD (pH = 7.4): -2.860303
• Log P: -0.94719625
• 摩尔折射率: 85.5811 cm^3
• 极化性: 32.115425 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: 0.19
• LOG S: -3.1
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4