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

• ChemBase编号: 730362
• 分子式: C28H28N2O4S
• 平均质量: 488.59792
• 单一同位素质量: 488.17697839
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2c(OC)cccc2)CCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C28H28N2O4S/c1-34-24-14-6-5-12-22(24)23-13-7-15-29(23)25(31)17-28(20-9-3-2-4-10-20)18-26(32)30(27(28)33)19-21-11-8-16-35-21/h2-6,8-12,14,16,23H,7,13,15,17-19H2,1H3
• InChIKey: RQOMDMDKFZFAPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.559677
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8974662
• LogD (pH = 7.4): 3.8974664
• Log P: 3.8974664
• 摩尔折射率: 134.0201 cm^3
• 极化性: 51.974873 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.87
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6