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

• ChemBase编号: 340215
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(c2ccc(cc2)C)CC1)c1c(C)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1)C)c1ccccc1C)C
• InChI: InChI=1S/C28H36N4O3/c1-21-9-11-23(12-10-21)30-14-16-31(17-15-30)25(33)19-28(24-8-6-5-7-22(24)2)20-26(34)32(27(28)35)18-13-29(3)4/h5-12H,13-20H2,1-4H3
• InChIKey: WFEUZIYJCYQYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-[4-(4-methylphenyl)-1-piperazinyl]-2-oxoethyl}-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): 0.10642931
• LogD (pH = 7.4): 1.8628314
• Log P: 3.0114725
• 摩尔折射率: 138.8807 cm^3
• 极化性: 52.929474 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: 2.99
• LOG S: -4.43
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6