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

• ChemBase编号: 328503
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(nc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(o1)C)c1c(c(F)ccc1)F
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C18H20F2N2O2/c1-10-16(9-22-11-5-6-12(22)8-13(23)7-11)21-18(24-10)14-3-2-4-15(19)17(14)20/h2-4,11-13,23H,5-9H2,1H3/t11-,12+,13+
• InChIKey: ZTWYKJNOFHCLGY-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[2-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[2-(2,3-difluorophenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15611665
• LogD (pH = 7.4): 1.6056219
• Log P: 2.2911325
• 摩尔折射率: 96.0777 cm^3
• 极化性: 33.14413 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: 1.72
• LOG S: -2.1
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3