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

• ChemBase ID: 186959
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)CC#CC(O)C
• Canonical SMILES: CC(C#CCN1C[C@@]2(C[C@H]1CC(C2)(C)C)C)O
• InChI: InChI=1S/C15H25NO/c1-12(17)6-5-7-16-11-15(4)9-13(16)8-14(2,3)10-15/h12-13,17H,7-11H2,1-4H3/t12?,13-,15-/m1/s1
• InChIKey: SNUQBXRXMIXVHA-JYRZLJSNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242869
• PubChem CID: 16396701

CALCULATED PROPERTIES

• Acid pKa: 14.046456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6254818
• LogD (pH = 7.4): 0.9418568
• Log P: 2.6016953
• Molar Refractivity: 71.8376 cm^3
• Polarizability: 27.956938 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