1-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-amido)cyclopentane-1-carboxylic acid

• ChemBase编号: 418305
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)OC)NC1(C(=O)O)CCCC1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C17H20N2O5/c1-24-10-4-5-13-11(8-10)12(9-14(20)18-13)15(21)19-17(16(22)23)6-2-3-7-17/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: LQKNQYJOAOVFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-amido)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-(6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-amido)cyclopentane-1-carboxylic acid
• 别名: 1-{[(6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)carbonyl]amino}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3757179
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0515192
• LogD (pH = 7.4): -2.3496695
• Log P: 1.0592579
• 摩尔折射率: 86.1455 cm^3
• 极化性: 32.805252 Å^3
• 极化表面积: 104.73 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: 3
• Log P: 0.33
• LOG S: -3.21
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4