(1R,5S,9s)-1,3,5-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase ID: 219426
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: [C@]12([C@@H]([C@@](CN(C1)C)(CNC2)C)O)C
• Canonical SMILES: CN1C[C@]2(C)CNC[C@](C1)([C@H]2O)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/t8-,9-,10+
• InChIKey: HDNDFGNEEKOHMW-OWUUHHOZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275336
• PubChem CID: 843819

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

Product Information

• Classification: Derivatives & analogs of Natural Compounds