N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 681556
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(=O)CC(C(=O)NCc2ccc(SC)cc2)C1)Cc1ncccc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H21N3O2S/c1-25-17-7-5-14(6-8-17)11-21-19(24)15-10-18(23)22(12-15)13-16-4-2-3-9-20-16/h2-9,15H,10-13H2,1H3,(H,21,24)
• InChIKey: KGSCHAKGPOAOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[4-(methylthio)benzyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.153589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3627287
• LogD (pH = 7.4): 1.3801875
• Log P: 1.3804151
• 摩尔折射率: 99.2644 cm^3
• 极化性: 38.480564 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.05
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6