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

• ChemBase ID: 190453
• Molecular Formular: C21H27NO
• Molecular Mass: 309.44518
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246363
• PubChem CID: 1745369

CALCULATED PROPERTIES

• Acid pKa: 8.099678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4304137
• LogD (pH = 7.4): 2.6554344
• Log P: 3.4028153
• Molar Refractivity: 95.6068 cm^3
• Polarizability: 38.869312 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds