1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-hydroxyethan-1-one

• ChemBase ID: 723850
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(C(=O)CO)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: OCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c19-12-16(20)18-10-14-6-7-15(11-18)17(9-14)8-13-4-2-1-3-5-13/h1-5,14-15,19H,6-12H2/t14-,15-/m1/s1
• InChIKey: CEUQIUWBTXZVGM-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-hydroxyethanone
• Synonyms: 2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.632306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.102122
• LogD (pH = 7.4): -0.34482113
• Log P: 0.7414946
• Molar Refractivity: 78.4456 cm^3
• Polarizability: 30.636585 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -2.15
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3