8-fluoro-2-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 732700
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C19H21FN2O3/c20-14-5-1-4-13-16(23)12-15(21-17(13)14)18(24)22-9-2-6-19(8-10-22)7-3-11-25-19/h1,4-5,12H,2-3,6-11H2,(H,21,23)
• InChIKey: KRMQHRZUEIBCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-1H-quinolin-4-one
• 别名: 8-fluoro-2-(1-oxa-8-azaspiro[4.6]undec-8-ylcarbonyl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.2985196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1622448
• LogD (pH = 7.4): 1.8405365
• Log P: 2.168783
• 摩尔折射率: 94.7067 cm^3
• 极化性: 34.639202 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.65
• LOG S: -3.97
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1