3-[2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 499532
• 分子式: C26H35N3O6
• 平均质量: 485.5726
• 单一同位素质量: 485.25258586
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(=O)N(CC1)C1CCCCC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(=O)C1)C1CCCCC1)c1ccccc1OC
• InChI: InChI=1S/C26H35N3O6/c1-34-15-14-29-23(31)17-26(25(29)33,20-10-6-7-11-21(20)35-2)16-22(30)27-12-13-28(24(32)18-27)19-8-4-3-5-9-19/h6-7,10-11,19H,3-5,8-9,12-18H2,1-2H3
• InChIKey: ZPRTUWWGEACKGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.454845
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7692371
• LogD (pH = 7.4): 0.7692371
• Log P: 0.7692371
• 摩尔折射率: 128.4827 cm^3
• 极化性: 50.10034 Å^3
• 极化表面积: 96.46 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: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.96
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 6