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

• ChemBase编号: 494187
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(nc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(o1)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C21H28N2O3/c1-12-8-20(25-4)13(2)7-18(12)21-22-19(14(3)26-21)11-23-15-5-6-16(23)10-17(24)9-15/h7-8,15-17,24H,5-6,9-11H2,1-4H3/t15-,16+,17+
• InChIKey: KIPAEZIRKFMMQY-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29403073
• LogD (pH = 7.4): 2.0670226
• Log P: 2.8749
• 摩尔折射率: 112.1905 cm^3
• 极化性: 39.80902 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.37
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4