4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]but-2-yn-1-ol

• ChemBase ID: 186894
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)CC#CCO
• Canonical SMILES: OCC#CCN1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C14H23NO/c1-13(2)8-12-9-14(3,10-13)11-15(12)6-4-5-7-16/h12,16H,6-11H2,1-3H3/t12-,14-/m1/s1
• InChIKey: QBGALNXQANLJMS-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]but-2-yn-1-ol
• IUPAC Traditional name: 4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]but-2-yn-1-ol

Database IDs

• PubChem SID: 164242804
• PubChem CID: 1756945

CALCULATED PROPERTIES

• Acid pKa: 14.289543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0533301
• LogD (pH = 7.4): 0.5016975
• Log P: 2.1851203
• Molar Refractivity: 67.4188 cm^3
• Polarizability: 26.11229 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