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

• ChemBase编号: 129317
• 分子式: C24H26N2O
• 平均质量: 358.47604
• 单一同位素质量: 358.20451346
• SMILES: Cc1ccc(cc1)c1noc(c1)[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)c1ccccc1)c1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C24H26N2O/c1-16-8-10-18(11-9-16)21-15-23(27-25-21)24-20(17-6-4-3-5-7-17)14-19-12-13-22(24)26(19)2/h3-11,15,19-20,22,24H,12-14H2,1-2H3/t19-,20+,22+,24-/m0/s1
• InChIKey: JXWXKPFVTJWLMV-IKJKNFHUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3S,5S)-8-methyl-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-3-phenyl-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,2S,3S,5S)-8-methyl-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-3-phenyl-8-azabicyclo[3.2.1]octane
• 别名: RTI-177

登记号

• PubChem SID: 162223611
• PubChem CID: 9800708; 71308266
• CHEMBL: 298580
• 维基百科标题: RTI-177

理论计算性质

• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7849333
• LogD (pH = 7.4): 2.9535773
• Log P: 5.20216
• 摩尔折射率: 109.4018 cm^3
• 极化性: 43.34196 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3