1-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}naphthalen-2-ol

• ChemBase编号: 190453
• 分子式: C21H27NO
• 平均质量: 309.44518
• 单一同位素质量: 309.20926449
• SMILES: N1(Cc2c3c(ccc2O)cccc3)[C@@H]2C[C@](C1)(CC(C2)(C)C)C
• Canonical SMILES: Oc1ccc2c(c1CN1C[C@]3(C[C@@H]1CC(C3)(C)C)C)cccc2
• InChI: InChI=1S/C21H27NO/c1-20(2)10-16-11-21(3,13-20)14-22(16)12-18-17-7-5-4-6-15(17)8-9-19(18)23/h4-9,16,23H,10-14H2,1-3H3/t16-,21-/m0/s1
• InChIKey: ZKFWBQZWZFPJSL-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}naphthalen-2-ol
• IUPAC传统名: 1-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}naphthalen-2-ol

登记号

• PubChem SID: 164246363
• PubChem CID: 1745369

理论计算性质

• Acid pKa: 8.099678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4304137
• LogD (pH = 7.4): 2.6554344
• Log P: 3.4028153
• 摩尔折射率: 95.6068 cm^3
• 极化性: 38.869312 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds