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

• ChemBase编号: 527556
• 分子式: C26H30F2N4O3
• 平均质量: 484.5382064
• 单一同位素质量: 484.22859728
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(c2ccc(cc2)F)CC1)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1)F)c1ccccc1F)C
• InChI: InChI=1S/C26H30F2N4O3/c1-29(2)11-16-32-24(34)18-26(25(32)35,21-5-3-4-6-22(21)28)17-23(33)31-14-12-30(13-15-31)20-9-7-19(27)8-10-20/h3-10H,11-18H2,1-2H3
• InChIKey: AQFUZLXLDNLWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-[4-(4-fluorophenyl)-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): -0.6262813
• LogD (pH = 7.4): 1.1215037
• Log P: 2.2700336
• 摩尔折射率: 129.2311 cm^3
• 极化性: 48.783092 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: 2.5
• LOG S: -5.03
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6