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

• ChemBase编号: 724989
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [C@]12([C@@H](CN(c3nc(c(cn3)C)CC)C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)c1ncc(c(n1)CC)C)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-3-13-11(2)6-17-15(18-13)20-8-12-7-19(4-5-21)9-16(12,10-20)14(22)23/h6,12,21H,3-5,7-10H2,1-2H3,(H,22,23)/t12-,16-/m1/s1
• InChIKey: UCWVPPFRBIXLCO-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.915934
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9900281
• LogD (pH = 7.4): -1.987706
• Log P: -1.9842677
• 摩尔折射率: 87.3184 cm^3
• 极化性: 32.871582 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -5.42
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5