2-[1-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 688987
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(C(=O)N2CC(c3c(C(=O)O)cccc3)CC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H20N2O5/c1-11-16(12(2)23)9-17(18(24)21-11)19(25)22-8-7-13(10-22)14-5-3-4-6-15(14)20(26)27/h3-6,9,13H,7-8,10H2,1-2H3,(H,21,24)(H,26,27)
• InChIKey: CILDZLRPOLBFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 2-[1-(5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]benzoic acid
• 别名: 2-{1-[(5-acetyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8784018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8531123
• LogD (pH = 7.4): -2.4518213
• Log P: 0.7734238
• 摩尔折射率: 100.4684 cm^3
• 极化性: 37.192368 Å^3
• 极化表面积: 103.78 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: 2
• Log P: 0.37
• LOG S: -2.2
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 4