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

• ChemBase编号: 500461
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: [C@]12([C@@H](CN(c3nc(cc(n3)C)C)C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)c1nc(C)cc(n1)C)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c1-10-5-11(2)17-14(16-10)19-7-12-6-18(3-4-20)8-15(12,9-19)13(21)22/h5,12,20H,3-4,6-9H2,1-2H3,(H,21,22)/t12-,15-/m1/s1
• InChIKey: FXYQWDAOIROYDQ-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0393429
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1441362
• LogD (pH = 7.4): -3.0714736
• Log P: -3.0692415
• 摩尔折射率: 82.2418 cm^3
• 极化性: 31.039913 Å^3
• 极化表面积: 89.79 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: 2
• Log P: 1.6
• LOG S: -4.87
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4