8-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 525916
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)CC(C)C)C)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1c[nH]c2c(c1=O)cccc2F)C
• InChI: InChI=1S/C19H22FN3O3/c1-11(2)10-22-7-8-23(12(3)18(22)25)19(26)14-9-21-16-13(17(14)24)5-4-6-15(16)20/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,21,24)
• InChIKey: SICXYJROUITTMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-3-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)carbonyl]-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.011962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.06771
• LogD (pH = 7.4): 1.5930849
• Log P: 2.0802197
• 摩尔折射率: 96.8943 cm^3
• 极化性: 35.898575 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3