8-(7-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 660622
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c1(C(=O)N2CCC3(CC(=O)NC3)CC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C18H18FN3O3/c19-11-1-2-12-13(8-15(23)21-14(12)7-11)17(25)22-5-3-18(4-6-22)9-16(24)20-10-18/h1-2,7-8H,3-6,9-10H2,(H,20,24)(H,21,23)
• InChIKey: AQOXDUHBLXPDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(7-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 7-fluoro-4-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.937999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08763883
• LogD (pH = 7.4): 0.087638415
• Log P: 0.087639615
• 摩尔折射率: 90.7748 cm^3
• 极化性: 33.426308 Å^3
• 极化表面积: 78.51 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: 2
• Log P: -0.27
• LOG S: -2.78
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 1