3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 672073
• 分子式: C21H22N2O3S2
• 平均质量: 414.54098
• 单一同位素质量: 414.10718457
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCSCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1cccs1)(CC(=O)N1CCSCC1)c1ccccc1
• InChI: InChI=1S/C21H22N2O3S2/c24-18(22-8-11-27-12-9-22)13-21(16-5-2-1-3-6-16)14-19(25)23(20(21)26)15-17-7-4-10-28-17/h1-7,10H,8-9,11-15H2
• InChIKey: GMQWOXAPMUBVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-3-phenyl-1-(2-thienylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.559689
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2262588
• LogD (pH = 7.4): 2.2262588
• Log P: 2.2262588
• 摩尔折射率: 111.0932 cm^3
• 极化性: 42.944653 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: 2.87
• LOG S: -4.64
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5