8-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 446836
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C19H20FN3O4/c1-22-11-19(27-18(22)26)5-2-7-23(8-6-19)17(25)14-10-16(24)21-15-4-3-12(20)9-13(14)15/h3-4,9-10H,2,5-8,11H2,1H3,(H,21,24)
• InChIKey: XTCKZTRNLYXTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(6-fluoro-2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 13.561342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0139381
• LogD (pH = 7.4): 1.0139388
• Log P: 1.013939
• 摩尔折射率: 97.0215 cm^3
• 极化性: 35.993183 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.22
• LOG S: -2.96
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 1