2-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 401829
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H20FN3O3/c1-22-7-2-5-19(18(22)26)6-8-23(11-19)17(25)14-10-16(24)21-15-4-3-12(20)9-13(14)15/h3-4,9-10H,2,5-8,11H2,1H3,(H,21,24)
• InChIKey: XISGTQLCVGJLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 6-fluoro-4-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.56132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82324916
• LogD (pH = 7.4): 0.82324976
• Log P: 0.82325006
• 摩尔折射率: 95.7233 cm^3
• 极化性: 35.254898 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: 0.95
• LOG S: -2.62
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1