4-(2-{[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]formamido}ethyl)benzoic acid

• ChemBase编号: 835856
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ccc(C(=O)O)cc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21N3O4/c24-18-11-16(12-23(18)13-17-3-1-2-9-21-17)19(25)22-10-8-14-4-6-15(7-5-14)20(26)27/h1-7,9,16H,8,10-13H2,(H,22,25)(H,26,27)
• InChIKey: SWXCUMYAFOQJDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]formamido}ethyl)benzoic acid
• IUPAC传统名: 4-(2-{[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]formamido}ethyl)benzoic acid
• 别名: 4-[2-({[5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}amino)ethyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7991207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75334656
• LogD (pH = 7.4): -2.4142308
• Log P: 0.08680135
• 摩尔折射率: 98.5167 cm^3
• 极化性: 37.79587 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.08
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 7