3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 328065
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1cccs1)(CC(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C21H22N2O3S/c24-18(22-10-4-5-11-22)13-21(16-7-2-1-3-8-16)14-19(25)23(20(21)26)15-17-9-6-12-27-17/h1-3,6-9,12H,4-5,10-11,13-15H2
• InChIKey: FNWAKESSDYOIDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.55969
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2708974
• LogD (pH = 7.4): 2.2708974
• Log P: 2.2708974
• 摩尔折射率: 103.2741 cm^3
• 极化性: 39.878265 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.54
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5