N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 515345
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1ccccc1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C20H22N2O2S/c23-19(15-25-18-9-5-2-6-10-18)21-17-13-20(24)22(14-17)12-11-16-7-3-1-4-8-16/h1-10,17H,11-15H2,(H,21,23)
• InChIKey: XSXAUMPQAVNTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(phenylsulfanyl)acetamide
• 别名: N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.376771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4416277
• LogD (pH = 7.4): 2.4416277
• Log P: 2.4416277
• 摩尔折射率: 101.2364 cm^3
• 极化性: 39.3888 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.02
• LOG S: -3.76
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7