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

• ChemBase ID: 13867
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: C1(C2(CN(CC1(CNC2)C)C)C)O
• Canonical SMILES: CN1CC2(C)CNCC(C1)(C2O)C
• InChI: InChI=1S/C10H20N2O/c1-9-4-11-5-10(2,8(9)13)7-12(3)6-9/h8,11,13H,4-7H2,1-3H3
• InChIKey: HDNDFGNEEKOHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC Traditional name: 1,3,5-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• Synonyms: (1R,5S,9s)-1,3,5-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol; 1,3,5-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol; 1,3,5-Trimethyl-3,7-diaza-bicyclo[3.3.1]-nonan-9-ol

Database IDs

• CAS Number: 169177-17-7
• MDL Number: MFCD01548267
• PubChem SID: 160977174
• PubChem CID: 541501

CALCULATED PROPERTIES

• Acid pKa: 14.171011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.1733685
• LogD (pH = 7.4): -2.7870495
• Log P: -0.26568732
• Molar Refractivity: 52.9512 cm^3
• Polarizability: 21.362965 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false