8-fluoro-2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 389637
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C19H21FN2O4/c20-13-4-1-3-12-15(23)11-14(21-17(12)13)18(25)22-8-6-19(7-9-22)16(24)5-2-10-26-19/h1,3-4,11,16,24H,2,5-10H2,(H,21,23)
• InChIKey: SICPKZGCZPWUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1H-quinolin-4-one
• 别名: 8-fluoro-2-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.2982054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0145502
• LogD (pH = 7.4): 0.69268924
• Log P: 1.0210853
• 摩尔折射率: 96.0246 cm^3
• 极化性: 35.303074 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 1