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

• ChemBase编号: 510017
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(c2c(C)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCN(CC2)c2ccccc2C)CC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C28H36N4O4/c1-21-8-5-6-11-24(21)30-13-15-31(16-14-30)25(33)19-28(22-9-7-10-23(18-22)36-4)20-26(34)32(27(28)35)17-12-29(2)3/h5-11,18H,12-17,19-20H2,1-4H3
• InChIKey: KPYWRQJQEZZJMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.593876
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5607275
• LogD (pH = 7.4): 1.1917892
• Log P: 2.34038
• 摩尔折射率: 140.3027 cm^3
• 极化性: 53.68651 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.02
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6