2-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 542386
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: N1(C(=O)c2c3c([nH]c(=O)c2)ccc(c3)F)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1cc(=O)[nH]c3c1cc(F)cc3)CCNCC2
• InChI: InChI=1S/C19H20FN3O4/c20-11-1-2-14-12(7-11)13(8-16(24)22-14)17(25)23-10-19(3-5-21-6-4-19)9-15(23)18(26)27/h1-2,7-8,15,21H,3-6,9-10H2,(H,22,24)(H,26,27)
• InChIKey: SXKDKEOPZMGRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(6-fluoro-2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3899162
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9041501
• LogD (pH = 7.4): -1.9023246
• Log P: -1.9018139
• 摩尔折射率: 96.5812 cm^3
• 极化性: 36.121845 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 3
• Log P: 0.4
• LOG S: -2.26
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 2