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

• ChemBase编号: 652745
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(nc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(o1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C19H23FN2O3/c1-11-18(10-22-12-3-4-13(22)8-14(23)7-12)21-19(25-11)16-6-5-15(24-2)9-17(16)20/h5-6,9,12-14,23H,3-4,7-8,10H2,1-2H3/t12-,13+,14+
• InChIKey: ZIPMWOSRNIPSJF-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[2-(2-fluoro-4-methoxyphenyl)-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-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[2-(2-fluoro-4-methoxyphenyl)-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): -0.47877702
• LogD (pH = 7.4): 1.2856475
• Log P: 1.9907593
• 摩尔折射率: 102.3245 cm^3
• 极化性: 35.964764 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: 1.78
• LOG S: -2.24
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4