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

• ChemBase编号: 838469
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(nc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(o1)C)c1c(C)cccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H24N2O2/c1-12-5-3-4-6-17(12)19-20-18(13(2)23-19)11-21-14-7-8-15(21)10-16(22)9-14/h3-6,14-16,22H,7-11H2,1-2H3/t14-,15+,16+
• InChIKey: OCWYGLCOQWYNGB-ZSHCYNCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.160738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06414361
• LogD (pH = 7.4): 1.7089428
• Log P: 2.51915
• 摩尔折射率: 100.6861 cm^3
• 极化性: 35.53297 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.51
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3