2-ethyl-8-(7-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 451588
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2cc(=O)[nH]c3c2ccc(c3)F)CCC1=O
• InChI: InChI=1S/C21H24FN3O3/c1-2-24-12-21(8-6-19(24)27)7-3-9-25(13-21)20(28)16-11-18(26)23-17-10-14(22)4-5-15(16)17/h4-5,10-11H,2-3,6-9,12-13H2,1H3,(H,23,26)
• InChIKey: QGOQMVKVKQQCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(7-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(7-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.988797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2685982
• LogD (pH = 7.4): 1.2685987
• Log P: 1.2685997
• 摩尔折射率: 104.8671 cm^3
• 极化性: 38.9154 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.44
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2