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

• ChemBase编号: 724360
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)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)C1CCC1
• InChI: InChI=1S/C19H24N4O3/c24-17(13-2-1-3-13)23-8-14-7-22(9-19(14,10-23)18(25)26)16-6-15(12-4-5-12)20-11-21-16/h6,11-14H,1-5,7-10H2,(H,25,26)/t14-,19-/m0/s1
• InChIKey: CREZSROQMHPGNE-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.892466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43340853
• LogD (pH = 7.4): -1.7799933
• Log P: -0.2801396
• 摩尔折射率: 95.3961 cm^3
• 极化性: 36.0884 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.65
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4