1-[2-(dimethylamino)ethyl]-3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 416936
• 分子式: C27H33FN4O3
• 平均质量: 480.5743232
• 单一同位素质量: 480.25366916
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(c2ccc(cc2)F)CC1)c1c(C)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1)F)c1ccccc1C)C
• InChI: InChI=1S/C27H33FN4O3/c1-20-6-4-5-7-23(20)27(19-25(34)32(26(27)35)17-12-29(2)3)18-24(33)31-15-13-30(14-16-31)22-10-8-21(28)9-11-22/h4-11H,12-19H2,1-3H3
• InChIKey: APYWUPJMFZYQQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.588352
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25556186
• LogD (pH = 7.4): 1.4922231
• Log P: 2.640753
• 摩尔折射率: 134.0559 cm^3
• 极化性: 50.835796 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -5.04
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6