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

• ChemBase编号: 126391
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: CN1[C@H]2CC[C@@H]1[C@@H](CC2)OC(=O)[C@@](C1CCCC1)(c1ccccc1)O
• Canonical SMILES: CN1[C@@H]2CC[C@H]([C@H]1CC2)OC(=O)[C@](c1ccccc1)(C1CCCC1)O
• InChI: InChI=1S/C21H29NO3/c1-22-17-11-13-18(22)19(14-12-17)25-20(23)21(24,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-19,24H,5-6,9-14H2,1H3/t17-,18+,19-,21-/m0/s1
• InChIKey: LZCYWXGWYVKLRQ-JTJHWIPRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
• IUPAC传统名: (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
• 别名: CAR-226,086

登记号

• CAS号: 64471-85-8
• PubChem SID: 162220725
• PubChem CID: 3049107
• 维基百科标题: CAR-226,086

理论计算性质

• Acid pKa: 11.535171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95964456
• LogD (pH = 7.4): 2.7179933
• Log P: 3.796943
• 摩尔折射率: 96.6933 cm^3
• 极化性: 38.668797 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