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

• ChemBase编号: 54829
• 分子式: C22H25NO2
• 平均质量: 335.4394
• 单一同位素质量: 335.18852905
• SMILES: C(=O)(O[C@@H]1C[C@@H]2N([C@H](C1)CC2)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25NO2/c1-23-18-12-13-19(23)15-20(14-18)25-22(24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+
• InChIKey: IUTYUDPWXQZWTH-PMOLBWCYSA-N

名称和登记号

名称

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

登记号

• CAS号: 6878-98-4
• MDL号: MFCD01677393
• PubChem SID: 162059592
• PubChem CID: 120731

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.63447356
• LogD (pH = 7.4): 2.008831
• Log P: 3.9858162
• 摩尔折射率: 99.1367 cm^3
• 极化性: 39.190945 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false