(1R,5S,9r)-1,5-dimethyl-3-(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase ID: 219548
• Molecular Formular: C12H24N2O
• Molecular Mass: 212.33176
• Monoisotopic Mass: 212.1888634
• SMILES: [C@@]12([C@@H]([C@](CN(C1)C(C)C)(CNC2)C)O)C
• Canonical SMILES: CC(N1C[C@]2(C)CNC[C@](C1)([C@@H]2O)C)C
• InChI: InChI=1S/C12H24N2O/c1-9(2)14-7-11(3)5-13-6-12(4,8-14)10(11)15/h9-10,13,15H,5-8H2,1-4H3/t10-,11+,12-
• InChIKey: SRWIIWJAYHBKFC-ZSBIGDGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,9r)-1,5-dimethyl-3-(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC Traditional name: (1S,5R,9r)-3-isopropyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

Database IDs

• PubChem SID: 164275458
• PubChem CID: 16409449

CALCULATED PROPERTIES

• Acid pKa: 14.170964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.8387346
• LogD (pH = 7.4): -2.3565862
• Log P: 0.5076957
• Molar Refractivity: 62.1186 cm^3
• Polarizability: 25.049826 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds