4-(1H-imidazol-1-yl)-1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 601367
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C1(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H22N4O4/c1-2-6-20-11-13(10-14(20)22)15(23)19-7-3-17(4-8-19,16(24)25)21-9-5-18-12-21/h2,5,9,12-13H,1,3-4,6-8,10-11H2,(H,24,25)
• InChIKey: RPOHDHCQOSXGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
• 别名: 1-[(1-allyl-5-oxopyrrolidin-3-yl)carbonyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5264866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8228117
• LogD (pH = 7.4): -2.5386198
• Log P: -1.8001417
• 摩尔折射率: 89.5157 cm^3
• 极化性: 34.24913 Å^3
• 极化表面积: 95.74 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: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.69
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5