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

• ChemBase ID: 225248
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: [C@]12(C([C@](CN(C(=O)c3ccccc3)C1)(CN(C2)C)C)O)C
• Canonical SMILES: OC1[C@]2(C)CN(C[C@]1(C)CN(C2)C)C(=O)c1ccccc1
• InChI: InChI=1S/C17H24N2O2/c1-16-9-18(3)10-17(2,15(16)21)12-19(11-16)14(20)13-7-5-4-6-8-13/h4-8,15,21H,9-12H2,1-3H3/t16-,17-/m0/s1
• InChIKey: USEYMIDJPFFVEL-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281158
• PubChem CID: 56723785

CALCULATED PROPERTIES

• Acid pKa: 14.168409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4707973
• LogD (pH = 7.4): 0.30298942
• Log P: 1.1984295
• Molar Refractivity: 83.1876 cm^3
• Polarizability: 32.262375 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds