1,6-dimethyl-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 385249
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)CC(C)C)C)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cn(C)c2c(c1=O)cc(cc2)C)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)11-23-8-9-24(15(4)20(23)26)21(27)17-12-22(5)18-7-6-14(3)10-16(18)19(17)25/h6-7,10,12-13,15H,8-9,11H2,1-5H3
• InChIKey: NXIIJTAJHISPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1,6-dimethyl-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]quinolin-4-one
• 别名: 3-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)carbonyl]-1,6-dimethyl-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 19.625854
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.28686
• LogD (pH = 7.4): 2.2868714
• Log P: 2.2868717
• 摩尔折射率: 105.9539 cm^3
• 极化性: 39.78497 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3