8-fluoro-3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 517975
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C20H23FN2O4/c1-26-16-6-3-11-27-20(16)7-9-23(10-8-20)19(25)14-12-22-17-13(18(14)24)4-2-5-15(17)21/h2,4-5,12,16H,3,6-11H2,1H3,(H,22,24)
• InChIKey: XVPLACPAWFETGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1H-quinolin-4-one
• 别名: 8-fluoro-3-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.0717993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6128836
• LogD (pH = 7.4): 1.1721603
• Log P: 1.6238283
• 摩尔折射率: 99.5448 cm^3
• 极化性: 37.20055 Å^3
• 极化表面积: 67.87 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: 2.64
• LOG S: -4.18
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 2