6-fluoro-4-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 560588
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(C(=O)N2CC3(COCC3)CCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C18H19FN2O3/c19-12-2-3-15-13(8-12)14(9-16(22)20-15)17(23)21-6-1-4-18(10-21)5-7-24-11-18/h2-3,8-9H,1,4-7,10-11H2,(H,20,22)
• InChIKey: OVLLDERUXNVKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1H-quinolin-2-one
• 别名: 6-fluoro-4-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.56133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3535019
• LogD (pH = 7.4): 1.353503
• Log P: 1.3535032
• 摩尔折射率: 88.9164 cm^3
• 极化性: 32.878227 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: 1.37
• LOG S: -3.86
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1