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

• ChemBase编号: 522011
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C19H20FN3O4/c1-22-11-19(27-18(22)26)6-3-8-23(9-7-19)17(25)14-10-15(24)12-4-2-5-13(20)16(12)21-14/h2,4-5,10H,3,6-9,11H2,1H3,(H,21,24)
• InChIKey: RIOJYBKFXOKPTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2985163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4967278
• LogD (pH = 7.4): 1.175018
• Log P: 1.503266
• 摩尔折射率: 98.0671 cm^3
• 极化性: 35.924477 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: 2.11
• LOG S: -3.72
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 1