3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione

• ChemBase编号: 348657
• 分子式: C28H41N3O4
• 平均质量: 483.64284
• 单一同位素质量: 483.30970681
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C1CCCCC1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(CC2)C2CCCCC2)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C28H41N3O4/c1-21(2)13-14-31-26(33)20-28(27(31)34,22-9-11-24(35-3)12-10-22)19-25(32)30-17-15-29(16-18-30)23-7-5-4-6-8-23/h9-12,21,23H,4-8,13-20H2,1-3H3
• InChIKey: UREXXIYVSRCHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-cyclohexyl-1-piperazinyl)-2-oxoethyl]-3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.60763
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6483516
• LogD (pH = 7.4): 2.421864
• Log P: 3.3273823
• 摩尔折射率: 136.1803 cm^3
• 极化性: 53.348473 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -4.73
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6