3-{[1-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 650982
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-3-23-14(2)7-8-18(20(23)25)19(24)22-10-9-16(13-22)11-15-5-4-6-17(12-15)21(26)27/h4-8,12,16H,3,9-11,13H2,1-2H3,(H,26,27)
• InChIKey: DFDCYRGHFGVGCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0447397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56720346
• LogD (pH = 7.4): -1.099061
• Log P: 2.033797
• 摩尔折射率: 105.1644 cm^3
• 极化性: 38.92286 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 5