3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 325695
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(=O)N(CC1)c1ccccc1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCN(C(=O)C2)c2ccccc2)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C28H33N3O5/c1-20(2)13-14-31-25(33)18-28(27(31)35,21-9-11-23(36-3)12-10-21)17-24(32)29-15-16-30(26(34)19-29)22-7-5-4-6-8-22/h4-12,20H,13-19H2,1-3H3
• InChIKey: DLAPXUBNUHPEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-[2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.302666
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2858186
• LogD (pH = 7.4): 2.2858186
• Log P: 2.2858186
• 摩尔折射率: 134.6248 cm^3
• 极化性: 52.304665 Å^3
• 极化表面积: 87.23 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: 4.93
• LOG S: -5.12
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6