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

• ChemBase ID: 186093
• Molecular Formular: C16H27NO
• Molecular Mass: 249.39168
• Monoisotopic Mass: 249.20926449
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)CC#CC(O)(C)C
• Canonical SMILES: CC1(C)C[C@@H]2C[C@@](C1)(C)CN2CC#CC(O)(C)C
• InChI: InChI=1S/C16H27NO/c1-14(2)9-13-10-16(5,11-14)12-17(13)8-6-7-15(3,4)18/h13,18H,8-12H2,1-5H3/t13-,16-/m1/s1
• InChIKey: HSUBGAWSLFNFIW-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242003
• PubChem CID: 929250

CALCULATED PROPERTIES

• Acid pKa: 13.825102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34234816
• LogD (pH = 7.4): 1.227684
• Log P: 2.882272
• Molar Refractivity: 76.4758 cm^3
• Polarizability: 29.80186 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds