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

• ChemBase编号: 383235
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: n1c(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(oc1c1cc2c(cc1)cccc2)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24N2O2/c1-14-21(13-24-18-8-9-19(24)12-20(25)11-18)23-22(26-14)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10,18-20,25H,8-9,11-13H2,1H3/t18-,19+,20+
• InChIKey: FWTTXYNSOPPUIQ-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[5-methyl-2-(naphthalen-2-yl)-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-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[5-methyl-2-(2-naphthyl)-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): 0.43062514
• LogD (pH = 7.4): 2.2028778
• Log P: 2.9952054
• 摩尔折射率: 112.0951 cm^3
• 极化性: 41.318817 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: 3.16
• LOG S: -3.43
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3