1-cyclopropyl-3-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 414437
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: C1(C(=O)N(C(=O)C1)C1CC1)(CC(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccccc1C
• InChI: InChI=1S/C28H31N3O5/c1-19-5-3-4-6-23(19)28(18-25(33)31(27(28)35)21-9-10-21)17-24(32)29-13-15-30(16-14-29)26(34)20-7-11-22(36-2)12-8-20/h3-8,11-12,21H,9-10,13-18H2,1-2H3
• InChIKey: ZQFYECKKAKBITH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.569576
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9772483
• LogD (pH = 7.4): 1.9772484
• Log P: 1.9772485
• 摩尔折射率: 133.938 cm^3
• 极化性: 51.30489 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.59
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5