3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-(2-methyl-4-phenylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 471369
• 分子式: C27H33ClN4O3
• 平均质量: 497.02892
• 单一同位素质量: 496.22411862
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1C(CN(CC1)c1ccccc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1C)c1ccccc1)c1ccccc1Cl)C
• InChI: InChI=1S/C27H33ClN4O3/c1-20-19-30(21-9-5-4-6-10-21)14-16-31(20)24(33)17-27(22-11-7-8-12-23(22)28)18-25(34)32(26(27)35)15-13-29(2)3/h4-12,20H,13-19H2,1-3H3
• InChIKey: JUPKZBYWCMJUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-(2-methyl-4-phenylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-(2-methyl-4-phenylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-(2-methyl-4-phenyl-1-piperazinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.548916
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10456466
• LogD (pH = 7.4): 1.8566642
• Log P: 3.0052495
• 摩尔折射率: 138.0219 cm^3
• 极化性: 53.11795 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: 3.27
• LOG S: -4.64
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6