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

• ChemBase编号: 390050
• 分子式: C16H17FN2O4
• 平均质量: 320.3155832
• 单一同位素质量: 320.11723525
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)F)NC1(C(=O)O)CCCC1
• Canonical SMILES: O=C(C1CC(=O)Nc2c1cc(F)cc2)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C16H17FN2O4/c17-9-3-4-12-10(7-9)11(8-13(20)18-12)14(21)19-16(15(22)23)5-1-2-6-16/h3-4,7,11H,1-2,5-6,8H2,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: HIBQDPXTAMKLCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5668607
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5676813
• LogD (pH = 7.4): -1.9946901
• Log P: 1.3596311
• 摩尔折射率: 79.8987 cm^3
• 极化性: 30.016428 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.14
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3