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

• ChemBase编号: 659219
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: n1c(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(oc1c1cc(Oc2ccccc2)ccc1)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H26N2O3/c1-16-23(15-26-18-10-11-19(26)14-20(27)13-18)25-24(28-16)17-6-5-9-22(12-17)29-21-7-3-2-4-8-21/h2-9,12,18-20,27H,10-11,13-15H2,1H3/t18-,19+,20+
• InChIKey: NYKCLOKQISORAA-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[5-methyl-2-(3-phenoxyphenyl)-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-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[5-methyl-2-(3-phenoxyphenyl)-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): 0.95229477
• LogD (pH = 7.4): 2.7239552
• Log P: 3.5060158
• 摩尔折射率: 121.8857 cm^3
• 极化性: 44.09994 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.6
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5