(1S,5S,9S)-1-butyl-3,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase ID: 225227
• Molecular Formular: C13H26N2O
• Molecular Mass: 226.35834
• Monoisotopic Mass: 226.20451346
• SMILES: [C@]12([C@@H]([C@](CN(C1)C)(CNC2)CCCC)O)C
• Canonical SMILES: CCCC[C@]12CNC[C@]([C@@H]2O)(CN(C1)C)C
• InChI: InChI=1S/C13H26N2O/c1-4-5-6-13-8-14-7-12(2,11(13)16)9-15(3)10-13/h11,14,16H,4-10H2,1-3H3/t11-,12-,13-/m0/s1
• InChIKey: DVMUGLYTZFLUFI-AVGNSLFASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281137
• PubChem CID: 56723771

CALCULATED PROPERTIES

• Acid pKa: 14.162526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8583715
• LogD (pH = 7.4): -1.4857656
• Log P: 1.0680187
• Molar Refractivity: 66.7542 cm^3
• Polarizability: 26.893944 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds