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

• ChemBase编号: 504218
• 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(c2c(C)cccc2)CC1)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccccc1C)c1ccccc1F)C
• InChI: InChI=1S/C27H33FN4O3/c1-20-8-4-7-11-23(20)30-13-15-31(16-14-30)24(33)18-27(21-9-5-6-10-22(21)28)19-25(34)32(26(27)35)17-12-29(2)3/h4-11H,12-19H2,1-3H3
• InChIKey: WWOROADJSGENOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-[4-(2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-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): -0.26035428
• LogD (pH = 7.4): 1.4921623
• Log P: 2.640753
• 摩尔折射率: 134.0559 cm^3
• 极化性: 50.835392 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: 2.69
• LOG S: -4.37
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6