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

• ChemBase编号: 829387
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(nc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(o1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1[C@@H]2CC[C@H]1C[C@H](C2)O)OC
• InChI: InChI=1S/C20H26N2O4/c1-12-18(11-22-13-4-5-14(22)9-15(23)8-13)21-20(26-12)17-10-16(24-2)6-7-19(17)25-3/h6-7,10,13-15,23H,4-5,8-9,11H2,1-3H3/t13-,14+,15+
• InChIKey: OGIJGQUQCNDIPD-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[2-(2,5-dimethoxyphenyl)-5-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8056706
• LogD (pH = 7.4): 0.9615329
• Log P: 1.690386
• 摩尔折射率: 108.5713 cm^3
• 极化性: 38.809692 Å^3
• 极化表面积: 67.96 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.41
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5