3-(2-methoxyphenyl)-1-methyl-3-(2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione

• ChemBase编号: 742077
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(Cc2c(C)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCN(CC2)Cc2ccccc2C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H31N3O4/c1-19-8-4-5-9-20(19)18-28-12-14-29(15-13-28)24(31)17-26(16-23(30)27(2)25(26)32)21-10-6-7-11-22(21)33-3/h4-11H,12-18H2,1-3H3
• InChIKey: AVQGCBBGNFYXJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32652617
• LogD (pH = 7.4): 1.8871254
• Log P: 2.1550882
• 摩尔折射率: 126.3977 cm^3
• 极化性: 48.859177 Å^3
• 极化表面积: 70.16 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: 3.23
• LOG S: -3.26
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5