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

• ChemBase编号: 128100
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: CN1[C@@H]2C[C@@H](OC(=O)[C@@H](Cc3ccccc3)O)C[C@H]1CC2
• Canonical SMILES: O[C@@H](C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)Cc1ccccc1
• InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1
• InChIKey: FNRXUEYLFZLOEZ-FXUDXRNXSA-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 (2R)-2-hydroxy-3-phenylpropanoate
• IUPAC系统名: (1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl (R)-2-hydroxy-3-phenylpropanoate
• IUPAC传统名: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2R)-2-hydroxy-3-phenylpropanoate
• 别名: Littorine

登记号

• CAS号: 21956-47-8
• PubChem SID: 162222414
• PubChem CID: 12311316; 443005
• Chemspider ID: 391307
• 维基百科标题: Littorine

理论计算性质

• Acid pKa: 12.614994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4688133
• LogD (pH = 7.4): -0.09445684
• Log P: 1.8825287
• 摩尔折射率: 80.5604 cm^3
• 极化性: 32.036613 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