(1R,3S,5S)-8-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 388312
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(nc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(o1)C)c1c(ccs1)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C17H22N2O2S/c1-10-5-6-22-16(10)17-18-15(11(2)21-17)9-19-12-3-4-13(19)8-14(20)7-12/h5-6,12-14,20H,3-4,7-9H2,1-2H3/t12-,13+,14+
• InChIKey: WOTWYHKIDMZLCO-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.018803824
• LogD (pH = 7.4): 1.7497163
• Log P: 2.296298
• 摩尔折射率: 97.576 cm^3
• 极化性: 34.2006 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.21
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3