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

• ChemBase编号: 331661
• 分子式: C26H28ClN3O4
• 平均质量: 481.97122
• 单一同位素质量: 481.17683407
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2ccc(cc2)Cl)CC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(CC2)c2ccc(cc2)Cl)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C26H28ClN3O4/c1-34-22-10-2-18(3-11-22)26(17-24(32)30(25(26)33)21-8-9-21)16-23(31)29-14-12-28(13-15-29)20-6-4-19(27)5-7-20/h2-7,10-11,21H,8-9,12-17H2,1H3
• InChIKey: QDKFZFYHZJTJLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.57803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8772497
• LogD (pH = 7.4): 2.8779147
• Log P: 2.8779233
• 摩尔折射率: 129.2584 cm^3
• 极化性: 49.708675 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.7
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5