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

• ChemBase编号: 387627
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: [C@@]12([C@H](CN(c3nc(ncc3C)C)C1)CN(C2)C(=O)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)c1nc(C)ncc1C)C(=O)O)C1CC1
• InChI: InChI=1S/C17H22N4O3/c1-10-5-18-11(2)19-14(10)20-6-13-7-21(15(22)12-3-4-12)9-17(13,8-20)16(23)24/h5,12-13H,3-4,6-9H2,1-2H3,(H,23,24)/t13-,17-/m1/s1
• InChIKey: FJCSFMOFAFNPPS-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9176347
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7820926
• LogD (pH = 7.4): -1.8363354
• Log P: -0.7278112
• 摩尔折射率: 88.47 cm^3
• 极化性: 33.071327 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.02
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3