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

• ChemBase编号: 578562
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(C(=O)N2CC3(C(=O)N(C(C)C)CCC3)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(C)C
• InChI: InChI=1S/C21H24FN3O3/c1-13(2)25-8-3-6-21(20(25)28)7-9-24(12-21)19(27)16-11-18(26)23-17-5-4-14(22)10-15(16)17/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,23,26)
• InChIKey: HBCPNGOHYDZPNF-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-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 6-fluoro-4-[(7-isopropyl-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): 1.5966319
• LogD (pH = 7.4): 1.5966327
• Log P: 1.5966331
• 摩尔折射率: 104.8907 cm^3
• 极化性: 38.915775 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: 1.83
• LOG S: -3.57
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2