1-(2,6,8-trimethylquinoline-4-carbonyl)azetidine-2-carboxylic acid

• ChemBase编号: 725087
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)C(CC1)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCC1C(=O)O
• InChI: InChI=1S/C17H18N2O3/c1-9-6-10(2)15-12(7-9)13(8-11(3)18-15)16(20)19-5-4-14(19)17(21)22/h6-8,14H,4-5H2,1-3H3,(H,21,22)
• InChIKey: XBNIPPLDJCZBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6,8-trimethylquinoline-4-carbonyl)azetidine-2-carboxylic acid
• IUPAC传统名: 1-(2,6,8-trimethylquinoline-4-carbonyl)azetidine-2-carboxylic acid
• 别名: 1-[(2,6,8-trimethyl-4-quinolinyl)carbonyl]-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2347438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5292171
• LogD (pH = 7.4): -1.0587989
• Log P: 1.5961728
• 摩尔折射率: 82.2513 cm^3
• 极化性: 32.21579 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.36
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2