3-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}phenol

• ChemBase编号: 545887
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)Cc1cc(O)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc(c1)O
• InChI: InChI=1S/C21H25NO2/c1-24-21-9-5-16(6-10-21)17-12-18-7-8-19(13-17)22(18)14-15-3-2-4-20(23)11-15/h2-6,9-11,17-19,23H,7-8,12-14H2,1H3/t17-,18+,19-
• InChIKey: WXHLGCIJXISKBE-REPLKXPHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}phenol
• IUPAC传统名: 3-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}phenol
• 别名: 3-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.985216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.926219
• LogD (pH = 7.4): 2.3521953
• Log P: 3.6074836
• 摩尔折射率: 96.7118 cm^3
• 极化性: 37.785202 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -2.9
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4