phenyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

• ChemBase编号: 129314
• 分子式: C22H25NO2
• 平均质量: 335.4394
• 单一同位素质量: 335.18852905
• SMILES: CN1[C@@H]2C[C@H](c3ccc(C)cc3)[C@@H](C(=O)Oc3ccccc3)[C@H]1CC2
• Canonical SMILES: O=C([C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)C)Oc1ccccc1
• InChI: InChI=1S/C22H25NO2/c1-15-8-10-16(11-9-15)19-14-17-12-13-20(23(17)2)21(19)22(24)25-18-6-4-3-5-7-18/h3-11,17,19-21H,12-14H2,1-2H3/t17-,19+,20+,21-/m0/s1
• InChIKey: HIQHQNWJRSNELD-KCLUMXDGSA-N

名称和登记号

名称

• IUPAC标准名: phenyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC传统名: phenyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
• 别名: RTI-120

登记号

• CAS号: 146145-20-2
• PubChem SID: 162223608
• PubChem CID: 10109793; 15175234
• 维基百科标题: RTI-120

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4492266
• LogD (pH = 7.4): 3.0098708
• Log P: 4.682616
• 摩尔折射率: 99.3289 cm^3
• 极化性: 39.095142 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true