[(1R,3S,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol

• ChemBase ID: 280319
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: N1([C@H]2C[C@@H]([C@H]1CO)CC2)[C@@H](c1ccccc1)C
• Canonical SMILES: OC[C@@H]1[C@H]2CC[C@@H](N1[C@@H](c1ccccc1)C)C2
• InChI: InChI=1S/C15H21NO/c1-11(12-5-3-2-4-6-12)16-14-8-7-13(9-14)15(16)10-17/h2-6,11,13-15,17H,7-10H2,1H3/t11-,13?,14?,15-/m1/s1
• InChIKey: AJNLVRWOBBPLRG-GALLPEHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3S,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
• IUPAC Traditional name: [(1R,3S,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
• Synonyms: {(1R,3S,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-3-yl}methanol

Database IDs

• MDL Number: MFCD09863450
• PubChem SID: 180665850
• PubChem CID: 25324057

CALCULATED PROPERTIES

• Acid pKa: 15.102214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.95302534
• LogD (pH = 7.4): -0.006253355
• Log P: 2.5024557
• Molar Refractivity: 69.5342 cm^3
• Polarizability: 27.608341 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.598

Product Information

• Purity: 95%