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

• ChemBase编号: 656773
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1ncccc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCSc1ccccn1
• InChI: InChI=1S/C16H23N3O2S/c1-16(2,3)19-11-12(10-14(19)20)15(21)18-8-9-22-13-6-4-5-7-17-13/h4-7,12H,8-11H2,1-3H3,(H,18,21)
• InChIKey: MPNMRVABDRIIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.396143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0368783
• LogD (pH = 7.4): 1.0404043
• Log P: 1.0404495
• 摩尔折射率: 88.9727 cm^3
• 极化性: 34.442657 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: 0.9
• LOG S: -2.31
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6