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

• ChemBase编号: 426170
• 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)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCN(C(=O)C2)c2ccccc2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H31N3O5/c1-36-23-13-7-8-20(16-23)28(18-25(33)31(27(28)35)22-11-5-6-12-22)17-24(32)29-14-15-30(26(34)19-29)21-9-3-2-4-10-21/h2-4,7-10,13,16,22H,5-6,11-12,14-15,17-19H2,1H3
• InChIKey: RKNYZWAGUNKGKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3026495
• 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: 51.582092 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: -5.19
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5