(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate

• ChemBase编号: 290092
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: O=C(O[C@H]1C[C@H]2N(C)[C@H](CC2)C1)C(c1ccccc1)(O)c1ccccc1
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C22H25NO3/c1-23-18-12-13-19(23)15-20(14-18)26-21(24)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-20,25H,12-15H2,1H3/t18-,19+,20+
• InChIKey: XXVZGWNHSCGMCT-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate
• IUPAC传统名: (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate
• 别名: endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate

登记号

• CAS号: 3736-36-5
• PubChem SID: 180675623
• PubChem CID: 1138166

理论计算性质

• Acid pKa: 11.058811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.095747255
• LogD (pH = 7.4): 1.2785552
• Log P: 3.124127
• 摩尔折射率: 100.5837 cm^3
• 极化性: 39.78129 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%