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

• ChemBase编号: 492747
• 分子式: C25H24N4O3S
• 平均质量: 460.54806
• 单一同位素质量: 460.15691165
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2nccs2)CCC1)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccncc1)(CC(=O)N1CCCC1c1nccs1)c1ccccc1
• InChI: InChI=1S/C25H24N4O3S/c30-21(28-13-4-7-20(28)23-27-12-14-33-23)15-25(19-5-2-1-3-6-19)16-22(31)29(24(25)32)17-18-8-10-26-11-9-18/h1-3,5-6,8-12,14,20H,4,7,13,15-17H2
• InChIKey: IXWLSAKBUFNMIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.566643
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6991171
• LogD (pH = 7.4): 1.8071133
• Log P: 1.8087323
• 摩尔折射率: 123.1206 cm^3
• 极化性: 47.70185 Å^3
• 极化表面积: 83.47 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: 1.13
• LOG S: -4.33
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6