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

• ChemBase编号: 563636
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1OC
• InChI: InChI=1S/C26H29N3O6/c1-27-22(30)16-26(25(27)33,19-9-5-7-11-21(19)35-3)17-23(31)28-12-14-29(15-13-28)24(32)18-8-4-6-10-20(18)34-2/h4-11H,12-17H2,1-3H3
• InChIKey: ACQONTTWWUUQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-{2-[4-(2-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methyl-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): 0.8405912
• LogD (pH = 7.4): 0.8405913
• Log P: 0.8405913
• 摩尔折射率: 128.1488 cm^3
• 极化性: 49.13318 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: 1.88
• LOG S: -3.7
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 4