2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethan-1-one

• ChemBase编号: 335549
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: n1c([nH]nc1CC)SCC(=O)N1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C13H20N4O2S/c1-2-11-14-13(16-15-11)20-7-12(19)17-8-3-4-9(17)6-10(18)5-8/h8-10,18H,2-7H2,1H3,(H,14,15,16)/t8-,9+,10+
• InChIKey: ZDQJDFSYMRJBJU-MYJAWHEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• 别名: (3-endo)-8-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 8.246327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8402735
• LogD (pH = 7.4): 0.784938
• Log P: 0.8410404
• 摩尔折射率: 78.8565 cm^3
• 极化性: 29.930754 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.5
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4