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

• ChemBase编号: 462012
• 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(cc1C)C)C)C(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C21H24N2O4/c1-13-9-14(2)22(3)19(24)18(13)20(25)23-8-7-16(12-23)10-15-5-4-6-17(11-15)21(26)27/h4-6,9,11,16H,7-8,10,12H2,1-3H3,(H,26,27)
• InChIKey: ALGJGFVXYVDFII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0447483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4537565
• LogD (pH = 7.4): -1.2125077
• Log P: 1.9203504
• 摩尔折射率: 104.6978 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: 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