(3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 862536
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)c1cc(C2CC2)ncn1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1ncnc(c1)C1CC1)C(=O)O)N(C)C
• InChI: InChI=1S/C17H23N5O3/c1-20(2)16(25)22-7-12-6-21(8-17(12,9-22)15(23)24)14-5-13(11-3-4-11)18-10-19-14/h5,10-12H,3-4,6-9H2,1-2H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: LAXIOJXVSRBHMH-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-(dimethylcarbamoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(6-cyclopropyl-4-pyrimidinyl)-5-[(dimethylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8848238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5497195
• LogD (pH = 7.4): -2.89401
• Log P: -1.3961722
• 摩尔折射率: 91.866 cm^3
• 极化性: 34.29889 Å^3
• 极化表面积: 89.87 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: 0.53
• LOG S: -2.17
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3