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

• ChemBase编号: 683886
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(CC1)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccccc1)c1ccccc1OC
• InChI: InChI=1S/C26H31N3O5/c1-33-17-16-29-24(31)19-26(25(29)32,21-10-6-7-11-22(21)34-2)18-23(30)28-14-12-27(13-15-28)20-8-4-3-5-9-20/h3-11H,12-19H2,1-2H3
• InChIKey: BQSUEZLNLFFUAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.50341
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7576917
• LogD (pH = 7.4): 1.7612923
• Log P: 1.7613385
• 摩尔折射率: 128.2859 cm^3
• 极化性: 49.262188 Å^3
• 极化表面积: 79.39 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: 1.63
• LOG S: -4.25
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6