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

• ChemBase编号: 511849
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)c1ccccc1C
• InChI: InChI=1S/C28H33N3O5/c1-19-13-20(2)15-22(14-19)30-10-9-29(18-26(30)34)24(32)16-28(23-8-6-5-7-21(23)3)17-25(33)31(27(28)35)11-12-36-4/h5-8,13-15H,9-12,16-18H2,1-4H3
• InChIKey: SUFRYDPWARHEED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302091
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3258605
• LogD (pH = 7.4): 2.3258605
• Log P: 2.3258605
• 摩尔折射率: 135.9065 cm^3
• 极化性: 52.09386 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.76
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6