2-ethyl-8-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 318668
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C20H24FN3O3/c1-2-23-12-20(11-18(23)26)5-7-24(8-6-20)19(27)15-10-17(25)22-16-4-3-13(21)9-14(15)16/h3-4,9,15H,2,5-8,10-12H2,1H3,(H,22,25)
• InChIKey: GFDIXMQLSJEGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 4-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-6-fluoro-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3192572
• LogD (pH = 7.4): 0.31925732
• Log P: 0.31925744
• 摩尔折射率: 99.5675 cm^3
• 极化性: 37.267056 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: 1.32
• LOG S: -3.05
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2