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

• ChemBase编号: 330382
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(=O)N(CC1)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCN(C(=O)C2)c2ccccc2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H31N3O5/c1-36-23-14-8-7-13-22(23)28(18-25(33)31(27(28)35)21-11-5-6-12-21)17-24(32)29-15-16-30(26(34)19-29)20-9-3-2-4-10-20/h2-4,7-10,13-14,21H,5-6,11-12,15-19H2,1H3
• InChIKey: LMJQUITUDHHDDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302601
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0296023
• LogD (pH = 7.4): 2.0296023
• Log P: 2.0296023
• 摩尔折射率: 132.6158 cm^3
• 极化性: 51.5823 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.28
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5