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

• ChemBase编号: 452624
• 分子式: C28H35FN4O3
• 平均质量: 494.6009032
• 单一同位素质量: 494.26931922
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(c2c(cc(cc2)C)C)CC1)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1C)C)c1ccccc1F)C
• InChI: InChI=1S/C28H35FN4O3/c1-20-9-10-24(21(2)17-20)31-12-14-32(15-13-31)25(34)18-28(22-7-5-6-8-23(22)29)19-26(35)33(27(28)36)16-11-30(3)4/h5-10,17H,11-16,18-19H2,1-4H3
• InChIKey: YQJGAXWSVYBYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-{2-[4-(2,4-dimethylphenyl)-1-piperazinyl]-2-oxoethyl}-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): 0.24370886
• LogD (pH = 7.4): 2.0054631
• Log P: 3.1541746
• 摩尔折射率: 139.0971 cm^3
• 极化性: 52.596195 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: 3.18
• LOG S: -5.1
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6