1-methyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 390117
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(c2nccs2)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1C)(CC(=O)N1CCCC1c1nccs1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H25N3O3S/c1-28-22(30)16-26(25(28)32,20-11-9-19(10-12-20)18-6-3-2-4-7-18)17-23(31)29-14-5-8-21(29)24-27-13-15-33-24/h2-4,6-7,9-13,15,21H,5,8,14,16-17H2,1H3
• InChIKey: ZKDJVFYJFAZHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-methyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-methyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.63748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9489918
• LogD (pH = 7.4): 2.9491549
• Log P: 2.949157
• 摩尔折射率: 125.8011 cm^3
• 极化性: 49.9221 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -5.2
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5