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

• ChemBase ID: 122736
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: C12(C(C(CNC1)(CNC2)CCC)O)C
• Canonical SMILES: CCCC12CNCC(C2O)(CNC1)C
• InChI: InChI=1S/C11H22N2O/c1-3-4-11-7-12-5-10(2,9(11)14)6-13-8-11/h9,12-14H,3-8H2,1-2H3
• InChIKey: MMZAFWCXLNNEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217089
• PubChem CID: 17571648

CALCULATED PROPERTIES

• Acid pKa: 14.163425
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.0852447
• LogD (pH = 7.4): -2.717732
• 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