3-({[7-fluoro-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 835535
• 分子式: C18H23FN2O3S
• 平均质量: 366.4502232
• 单一同位素质量: 366.14134183
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNC1CS(=O)(=O)CC1)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)c(CNC2CCS(=O)(=O)C2)cc2c1cc(F)cc2)C
• InChI: InChI=1S/C18H23FN2O3S/c1-12(2)10-21-17-8-15(19)4-3-13(17)7-14(18(21)22)9-20-16-5-6-25(23,24)11-16/h3-4,7-8,12,16,20H,5-6,9-11H2,1-2H3
• InChIKey: YANNUMICHUGCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[7-fluoro-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[7-fluoro-1-(2-methylpropyl)-2-oxoquinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• 别名: 3-{[(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-7-fluoro-1-isobutyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89296687
• LogD (pH = 7.4): 0.7260033
• Log P: 1.068775
• 摩尔折射率: 95.4706 cm^3
• 极化性: 37.389675 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.29
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 4