3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 761518
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(Cc2ncccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCN(CC2)Cc2ccccn2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C24H28N4O4/c1-26-21(29)15-24(23(26)31,19-8-3-4-9-20(19)32-2)16-22(30)28-13-11-27(12-14-28)17-18-7-5-6-10-25-18/h3-10H,11-17H2,1-2H3
• InChIKey: ZGOAKRVJVMYKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[4-(2-pyridinylmethyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.10434159
• LogD (pH = 7.4): 0.49722847
• Log P: 0.50546634
• 摩尔折射率: 118.6774 cm^3
• 极化性: 46.20928 Å^3
• 极化表面积: 83.05 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: 1.28
• LOG S: -2.29
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5