1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 854895
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)[C@H]2N(C(=O)C)CCC2)CC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C17H24N4O4/c1-12-18-7-11-21(12)17(16(24)25)5-9-19(10-6-17)15(23)14-4-3-8-20(14)13(2)22/h7,11,14H,3-6,8-10H2,1-2H3,(H,24,25)/t14-/m0/s1
• InChIKey: PURKHTSXKHEQRS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(1-acetyl-L-prolyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.28
• 极化表面积: 95.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.6742668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.405972
• LogD (pH = 7.4): -2.7497342
• Log P: -2.3925486
• 摩尔折射率: 89.1834 cm^3
• 极化性: 34.4248 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3