3-benzyl-6-phenyl-3-azabicyclo[3.1.1]heptan-6-ol

• ChemBase ID: 281948
• Molecular Formular: C19H21NO
• Molecular Mass: 279.37614
• Monoisotopic Mass: 279.1623143
• SMILES: C1(C2CC1CN(C2)Cc1ccccc1)(c1ccccc1)O
• Canonical SMILES: OC1(C2CN(CC1C2)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H21NO/c21-19(16-9-5-2-6-10-16)17-11-18(19)14-20(13-17)12-15-7-3-1-4-8-15/h1-10,17-18,21H,11-14H2
• InChIKey: DATNYIBLRZAURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-phenyl-3-azabicyclo[3.1.1]heptan-6-ol
• IUPAC Traditional name: 3-benzyl-6-phenyl-3-azabicyclo[3.1.1]heptan-6-ol
• Synonyms: 3-benzyl-6-phenyl-3-azabicyclo[3.1.1]heptan-6-ol

Database IDs

• MDL Number: MFCD19442696
• PubChem SID: 180667479
• PubChem CID: 47003608

CALCULATED PROPERTIES

• Acid pKa: 13.706756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1663316
• LogD (pH = 7.4): 1.5031754
• Log P: 2.9312966
• Molar Refractivity: 85.2568 cm^3
• Polarizability: 33.54243 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.691

Product Information

• Purity: 95%