1-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 460804
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)CC(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H22N4O4/c22-14-9-12(10-21(14)13-1-2-13)15(23)19-6-3-17(4-7-19,16(24)25)20-8-5-18-11-20/h5,8,11-13H,1-4,6-7,9-10H2,(H,24,25)
• InChIKey: HYCDMTJKQDSTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbonyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5264869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.088497
• LogD (pH = 7.4): -2.804305
• Log P: -2.065827
• 摩尔折射率: 87.5642 cm^3
• 极化性: 33.788193 Å^3
• 极化表面积: 95.74 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: -0.91
• LOG S: -2.26
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4