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

• ChemBase编号: 509559
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCSCc1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c24-19-11-18(14-23(19)13-17-7-4-8-21-12-17)20(25)22-9-10-26-15-16-5-2-1-3-6-16/h1-8,12,18H,9-11,13-15H2,(H,22,25)
• InChIKey: MJVUOTSRWSWOEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.447784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2870429
• LogD (pH = 7.4): 1.3583075
• Log P: 1.3593172
• 摩尔折射率: 104.2028 cm^3
• 极化性: 40.34325 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.05
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8