9-(8-fluoro-4-oxo-1,4-dihydroquinoline-2-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 725272
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C20H22FN3O3/c1-23-12-20(6-5-17(23)26)7-9-24(10-8-20)19(27)15-11-16(25)13-3-2-4-14(21)18(13)22-15/h2-4,11H,5-10,12H2,1H3,(H,22,25)
• InChIKey: JZFUXSGQLQPSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(8-fluoro-4-oxo-1,4-dihydroquinoline-2-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(8-fluoro-4-oxo-1H-quinoline-2-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.2986984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2386833
• LogD (pH = 7.4): 0.9170611
• Log P: 1.2452112
• 摩尔折射率: 101.3181 cm^3
• 极化性: 37.01492 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.59
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1