3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase编号: 335614
• 分子式: C26H37FN4O3
• 平均质量: 472.5953832
• 单一同位素质量: 472.28496928
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(CC1)C1CCCCC1)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)C1CCCCC1)c1ccccc1F)C
• InChI: InChI=1S/C26H37FN4O3/c1-28(2)12-17-31-24(33)19-26(25(31)34,21-10-6-7-11-22(21)27)18-23(32)30-15-13-29(14-16-30)20-8-4-3-5-9-20/h6-7,10-11,20H,3-5,8-9,12-19H2,1-2H3
• InChIKey: PDRVYORLKZDICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-cyclohexyl-1-piperazinyl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.501993
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5389228
• LogD (pH = 7.4): -0.018554442
• Log P: 2.035482
• 摩尔折射率: 129.5304 cm^3
• 极化性: 50.188553 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -2.66
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6