6-fluoro-4-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 742550
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: C1(C(=O)N2CCC3(OCC3)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCC2(CC1)CCO2)F
• InChI: InChI=1S/C17H19FN2O3/c18-11-1-2-14-12(9-11)13(10-15(21)19-14)16(22)20-6-3-17(4-7-20)5-8-23-17/h1-2,9,13H,3-8,10H2,(H,19,21)
• InChIKey: CUALCARZWRKPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-(1-oxa-7-azaspiro[3.5]non-7-ylcarbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2958644
• LogD (pH = 7.4): 0.2958643
• Log P: 0.29586443
• 摩尔折射率: 83.5193 cm^3
• 极化性: 31.232327 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: 0.87
• LOG S: -2.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1