3-benzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase ID: 122705
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: C12(C(C(CN(C1)Cc1ccccc1)(CNC2)C)O)C
• Canonical SMILES: OC1C2(C)CNCC1(C)CN(C2)Cc1ccccc1
• InChI: InChI=1S/C16H24N2O/c1-15-9-17-10-16(2,14(15)19)12-18(11-15)8-13-6-4-3-5-7-13/h3-7,14,17,19H,8-12H2,1-2H3
• InChIKey: NRTKUYGHEKNAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC Traditional name: 3-benzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• Synonyms: (1R,5S,9s)-3-benzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

Database IDs

• PubChem SID: 162217058
• PubChem CID: 17571641

CALCULATED PROPERTIES

• Acid pKa: 14.170944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4638236
• LogD (pH = 7.4): -1.0708003
• Log P: 1.4587858
• Molar Refractivity: 77.5638 cm^3
• Polarizability: 30.976652 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true