1-cyclopropyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 769086
• 分子式: C25H26N2O3S
• 平均质量: 434.55054
• 单一同位素质量: 434.1664137
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCSCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C1CC(C(=O)N1C1CC1)(CC(=O)N1CCSCC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H26N2O3S/c28-22(26-12-14-31-15-13-26)16-25(17-23(29)27(24(25)30)21-10-11-21)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-9,21H,10-17H2
• InChIKey: IOOVIGCYUCKREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-cyclopropyl-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.578104
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.701694
• LogD (pH = 7.4): 2.7016943
• Log P: 2.7016943
• 摩尔折射率: 121.9381 cm^3
• 极化性: 48.576363 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: 3.47
• LOG S: -5.78
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5