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

• ChemBase编号: 862909
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: n1c(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(oc1c1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C19H24N2O2S/c1-12-18(11-21-14-5-6-15(21)10-16(22)9-14)20-19(23-12)13-3-7-17(24-2)8-4-13/h3-4,7-8,14-16,22H,5-6,9-11H2,1-2H3/t14-,15+,16+
• InChIKey: MZESWXMHTVJIMJ-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-({5-methyl-2-[4-(methylsulfanyl)phenyl]-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-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-({5-methyl-2-[4-(methylthio)phenyl]-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): 0.06348902
• LogD (pH = 7.4): 1.836029
• Log P: 2.6339457
• 摩尔折射率: 108.4038 cm^3
• 极化性: 38.651356 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.08
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4