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

• ChemBase ID: 217978
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: [C@]12([C@@H]([C@](CNC2)(CNC1)CC)O)C
• Canonical SMILES: CC[C@]12CNC[C@@]([C@@H]2O)(CNC1)C
• InChI: InChI=1S/C10H20N2O/c1-3-10-6-11-4-9(2,8(10)13)5-12-7-10/h8,11-13H,3-7H2,1-2H3/t8-,9-,10+/m0/s1
• InChIKey: CWSIESKTXJNZRY-LPEHRKFASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273888
• PubChem CID: 16407965

CALCULATED PROPERTIES

• Acid pKa: 14.163887
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.530225
• LogD (pH = 7.4): -3.1629057
• Log P: -0.20416658
• Molar Refractivity: 52.2575 cm^3
• Polarizability: 21.362965 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds