1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 528490
• 分子式: C12H18N4OS
• 平均质量: 266.36252
• 单一同位素质量: 266.12013222
• SMILES: n1c([nH]nc1CC)SCC(=O)N1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C12H18N4OS/c1-2-10-13-12(15-14-10)18-7-11(17)16-6-8-3-4-9(16)5-8/h8-9H,2-7H2,1H3,(H,13,14,15)/t8-,9-/m0/s1
• InChIKey: KDABOZSBWAUSJJ-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (1S*,4S*)-2-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7714326
• LogD (pH = 7.4): 1.7160972
• Log P: 1.7721995
• 摩尔折射率: 72.803 cm^3
• 极化性: 27.44208 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4