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

• ChemBase编号: 833427
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(CC1)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccccc1)c1ccccc1OC
• InChI: InChI=1S/C27H33N3O5/c1-34-18-8-13-30-25(32)20-27(26(30)33,22-11-6-7-12-23(22)35-2)19-24(31)29-16-14-28(15-17-29)21-9-4-3-5-10-21/h3-7,9-12H,8,13-20H2,1-2H3
• InChIKey: BANPTYWNFNFFPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8176515
• LogD (pH = 7.4): 1.8212521
• Log P: 1.8212982
• 摩尔折射率: 133.1513 cm^3
• 极化性: 51.09984 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -4.64
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7