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

• ChemBase ID: 774464
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)COC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c1-21-13-17(20)19-11-15-7-8-16(12-19)18(10-15)9-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3/t15-,16-/m1/s1
• InChIKey: YMEYCJBMNMWGJT-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
• Synonyms: (1R*,5R*)-6-benzyl-3-(methoxyacetyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.81959
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4589956
• LogD (pH = 7.4): 0.29830566
• Log P: 1.3846211
• Molar Refractivity: 83.1968 cm^3
• Polarizability: 32.55173 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.75
• LOG S: -2.8
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4