1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 512175
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C22H25FN2O2/c23-20-10-17(7-9-21(20)26)11-22(27)25-14-18-6-8-19(25)15-24(13-18)12-16-4-2-1-3-5-16/h1-5,7,9-10,18-19,26H,6,8,11-15H2/t18-,19+/m0/s1
• InChIKey: HLKGMFSYMBRZMN-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• Synonyms: 4-{2-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2-fluorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.176517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29682925
• LogD (pH = 7.4): 1.9932902
• Log P: 2.431815
• Molar Refractivity: 103.6626 cm^3
• Polarizability: 39.865982 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -3.96
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4