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

• ChemBase编号: 770173
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CC(=O)N(CC1)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1OC
• InChI: InChI=1S/C27H31N3O6/c1-35-16-8-13-30-24(32)18-27(26(30)34,21-11-6-7-12-22(21)36-2)17-23(31)28-14-15-29(25(33)19-28)20-9-4-3-5-10-20/h3-7,9-12H,8,13-19H2,1-2H3
• InChIKey: GIIOMQABIZSNIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302619
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.68788475
• LogD (pH = 7.4): 0.68788475
• Log P: 0.68788475
• 摩尔折射率: 132.1115 cm^3
• 极化性: 51.18147 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.87
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 7