N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 648111
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1ccncc1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCc1ccccc1)CSc1ccncc1
• InChI: InChI=1S/C19H21N3O2S/c23-18(14-25-17-6-9-20-10-7-17)21-16-12-19(24)22(13-16)11-8-15-4-2-1-3-5-15/h1-7,9-10,16H,8,11-14H2,(H,21,23)
• InChIKey: LWVPOXYLBLRPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.073222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1219988
• LogD (pH = 7.4): 1.2224662
• Log P: 1.2239554
• 摩尔折射率: 99.0795 cm^3
• 极化性: 38.48982 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.06
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7