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

• ChemBase编号: 401223
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: n1c(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(oc1c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C20H26N2O4/c1-12-17(11-22-14-5-6-15(22)10-16(23)9-14)21-20(26-12)13-4-7-18(24-2)19(8-13)25-3/h4,7-8,14-16,23H,5-6,9-11H2,1-3H3/t14-,15+,16+
• InChIKey: SRMCABKBNJYTIU-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[2-(3,4-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-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[2-(3,4-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): -0.8590867
• LogD (pH = 7.4): 0.91232044
• Log P: 1.690386
• 摩尔折射率: 108.5713 cm^3
• 极化性: 38.80495 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: 2.17
• LOG S: -2.66
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5