6-methyl-4-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 564706
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2C(C(=O)N3CCCC3)CNCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCNCC1C(=O)N1CCCC1
• InChI: InChI=1S/C20H24N4O3/c1-13-4-5-16-14(10-13)15(11-18(25)22-16)19(26)24-9-6-21-12-17(24)20(27)23-7-2-3-8-23/h4-5,10-11,17,21H,2-3,6-9,12H2,1H3,(H,22,25)
• InChIKey: FZOOUDIDENTHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-methyl-4-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.628564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1292404
• LogD (pH = 7.4): 0.27603778
• Log P: 0.44227868
• 摩尔折射率: 103.6771 cm^3
• 极化性: 38.827095 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 2