1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethan-1-one

• ChemBase ID: 340849
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)COc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)COc1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c23-19-9-6-17(7-10-19)12-24-13-18-8-11-20(15-24)25(14-18)22(26)16-27-21-4-2-1-3-5-21/h1-7,9-10,18,20H,8,11-16H2/t18-,20+/m0/s1
• InChIKey: JKAFNLQVYLCMGQ-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-(phenoxyacetyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.54067
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0121994
• LogD (pH = 7.4): 2.7246969
• Log P: 3.2183483
• Molar Refractivity: 102.9219 cm^3
• Polarizability: 39.940163 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.71
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5