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

• ChemBase ID: 122515
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: C12(C(C(CNC2)(CNC1)CC)O)CC
• Canonical SMILES: CCC12CNCC(C2O)(CNC1)CC
• InChI: InChI=1S/C11H22N2O/c1-3-10-5-12-7-11(4-2,9(10)14)8-13-6-10/h9,12-14H,3-8H2,1-2H3
• InChIKey: VYLZRXZRIFYRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216868
• PubChem CID: 16394980

CALCULATED PROPERTIES

• Acid pKa: 14.155882
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.1301465
• LogD (pH = 7.4): -2.779577
• Log P: 0.24040209
• Molar Refractivity: 56.8585 cm^3
• Polarizability: 23.206133 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true