3-(2-methoxyphenyl)-3-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 669996
• 分子式: C25H27N3O6
• 平均质量: 465.49838
• 单一同位素质量: 465.1899856
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1OC
• InChI: InChI=1S/C25H27N3O6/c1-26-21(29)14-25(24(26)32,19-9-4-5-10-20(19)34-3)15-22(30)27-11-12-28(23(31)16-27)17-7-6-8-18(13-17)33-2/h4-10,13H,11-12,14-16H2,1-3H3
• InChIKey: ZZKCSPPVGKCSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-3-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-3-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-3-{2-[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.297686
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.51722926
• LogD (pH = 7.4): 0.51722926
• Log P: 0.51722926
• 摩尔折射率: 122.6658 cm^3
• 极化性: 47.49657 Å^3
• 极化表面积: 96.46 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: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.31
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 4