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

• ChemBase ID: 122512
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C12(C(C(CNC2)(CNC1)C)O)C
• Canonical SMILES: OC1C2(C)CNCC1(C)CNC2
• InChI: InChI=1S/C9H18N2O/c1-8-3-10-5-9(2,7(8)12)6-11-4-8/h7,10-12H,3-6H2,1-2H3
• InChIKey: BOGILKOPDDCGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216865
• PubChem CID: 869035

CALCULATED PROPERTIES

• Acid pKa: 14.171893
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.933348
• LogD (pH = 7.4): -3.552607
• Log P: -0.6487352
• Molar Refractivity: 47.6565 cm^3
• Polarizability: 19.520456 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true