(1R,3S,5S)-8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 856934
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(noc1CN1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1c(C)cccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H21N3O2/c1-11-4-2-3-5-15(11)17-18-16(22-19-17)10-20-12-6-7-13(20)9-14(21)8-12/h2-5,12-14,21H,6-10H2,1H3/t12-,13+,14+
• InChIKey: WUCOCCPENHEVCW-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4319241
• LogD (pH = 7.4): 2.1321638
• Log P: 2.5849946
• 摩尔折射率: 95.6018 cm^3
• 极化性: 32.896496 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.27
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3