3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 507671
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(C(=O)N2CC3(CNCC3)CCC2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C18H20FN3O2/c19-14-4-1-3-12-15(14)21-9-13(16(12)23)17(24)22-8-2-5-18(11-22)6-7-20-10-18/h1,3-4,9,20H,2,5-8,10-11H2,(H,21,23)
• InChIKey: OXHSSQRRZUDPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-8-fluoro-1H-quinolin-4-one
• 别名: 3-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-8-fluoroquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.070008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3380853
• LogD (pH = 7.4): -0.12129877
• Log P: 0.03903537
• 摩尔折射率: 90.4119 cm^3
• 极化性: 33.610508 Å^3
• 极化表面积: 61.44 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: 2.13
• LOG S: -3.42
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1