5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 742669
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1ncccc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCCSc1ccccn1
• InChI: InChI=1S/C18H20N4O2S/c23-17-11-14(12-22(17)13-15-5-1-3-7-19-15)18(24)21-9-10-25-16-6-2-4-8-20-16/h1-8,14H,9-13H2,(H,21,24)
• InChIKey: SPPYGIIIMHNXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(2-pyridinylmethyl)-N-[2-(2-pyridinylthio)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.042302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55350506
• LogD (pH = 7.4): 0.5744898
• Log P: 0.57476246
• 摩尔折射率: 97.1006 cm^3
• 极化性: 37.612892 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -1.71
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7