3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 480153
• 分子式: C26H32ClN5O3
• 平均质量: 498.01698
• 单一同位素质量: 497.21936759
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(Cc2ccncc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)Cc1ccncc1)c1ccccc1Cl)C
• InChI: InChI=1S/C26H32ClN5O3/c1-29(2)11-16-32-24(34)18-26(25(32)35,21-5-3-4-6-22(21)27)17-23(33)31-14-12-30(13-15-31)19-20-7-9-28-10-8-20/h3-10H,11-19H2,1-2H3
• InChIKey: JLCHKNITHHDMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-oxo-2-[4-(4-pyridinylmethyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.548922
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.762627
• LogD (pH = 7.4): 4.8426492E-4
• Log P: 1.204355
• 摩尔折射率: 135.5603 cm^3
• 极化性: 52.60985 Å^3
• 极化表面积: 77.06 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -1.64
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 7