8-(6,8-difluoro-2-methylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 610661
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: c12c(N3CCC4(C(C(=O)O)CC(=O)N4)CC3)cc(nc1c(cc(c2)F)F)C
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1cc(C)nc2c1cc(F)cc2F)C(=O)O
• InChI: InChI=1S/C19H19F2N3O3/c1-10-6-15(12-7-11(20)8-14(21)17(12)22-10)24-4-2-19(3-5-24)13(18(26)27)9-16(25)23-19/h6-8,13H,2-5,9H2,1H3,(H,23,25)(H,26,27)
• InChIKey: LLEICVIBRPFINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6,8-difluoro-2-methylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(6,8-difluoro-2-methylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(6,8-difluoro-2-methylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 93.1286 cm^3
• 极化性: 36.101486 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.8138573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53757006
• LogD (pH = 7.4): -1.9955521
• Log P: -0.20848161

Provided by Chembridge

• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.96