4-{[1-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 514375
• 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(c(c1)C)C)C)C(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-13-10-18(19(24)22(3)14(13)2)20(25)23-9-8-16(12-23)11-15-4-6-17(7-5-15)21(26)27/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,26,27)
• InChIKey: UAUUKPNBOIROSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-({1-[(1,5,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0679955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47600725
• LogD (pH = 7.4): -1.1984448
• Log P: 1.9203504
• 摩尔折射率: 104.6978 cm^3
• 极化性: 38.922825 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.77
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 4