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

• ChemBase编号: 574855
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C20H22FN3O3/c1-2-23-12-20(10-17(23)25)5-7-24(8-6-20)19(27)15-11-22-16-4-3-13(21)9-14(16)18(15)26/h3-4,9,11H,2,5-8,10,12H2,1H3,(H,22,26)
• InChIKey: KHIZBPLSNNYGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(6-fluoro-4-hydroxy-3-quinolinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 8.859676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7146126
• LogD (pH = 7.4): 1.7003144
• Log P: 1.7148122
• 摩尔折射率: 98.3581 cm^3
• 极化性: 38.229332 Å^3
• 极化表面积: 73.74 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: 2.68
• LOG S: -4.2
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2