3-(2-chlorophenyl)-3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase编号: 393707
• 分子式: C27H32ClN3O4
• 平均质量: 498.01368
• 单一同位素质量: 497.2081342
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(c2c(cc(cc2)C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1C)C)c1ccccc1Cl
• InChI: InChI=1S/C27H32ClN3O4/c1-19-8-9-23(20(2)16-19)29-10-12-30(13-11-29)24(32)17-27(21-6-4-5-7-22(21)28)18-25(33)31(26(27)34)14-15-35-3/h4-9,16H,10-15,17-18H2,1-3H3
• InChIKey: AVQQBBXTUIUDLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.540243
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5348058
• LogD (pH = 7.4): 3.5497038
• Log P: 3.5498972
• 摩尔折射率: 136.7099 cm^3
• 极化性: 52.145493 Å^3
• 极化表面积: 70.16 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: 3.42
• LOG S: -6.0
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6