1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 697559
• 分子式: C27H32N2O6
• 平均质量: 480.55278
• 单一同位素质量: 480.22603675
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C(c2c(OC)cccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC1c1ccccc1OC)c1ccccc1OC
• InChI: InChI=1S/C27H32N2O6/c1-33-16-15-29-25(31)18-27(26(29)32,20-10-5-7-13-23(20)35-3)17-24(30)28-14-8-11-21(28)19-9-4-6-12-22(19)34-2/h4-7,9-10,12-13,21H,8,11,14-18H2,1-3H3
• InChIKey: HYHDOCUXEVLKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.503399
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.055465
• LogD (pH = 7.4): 2.055465
• Log P: 2.055465
• 摩尔折射率: 130.0243 cm^3
• 极化性: 50.640507 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.96
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6