1-[(1S,5R)-6-[4-(difluoromethoxy)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 376331
• Molecular Formular: C16H20F2N2O4S
• Molecular Mass: 374.4028064
• Monoisotopic Mass: 374.11118457
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)F
• InChI: InChI=1S/C16H20F2N2O4S/c1-11(21)19-8-12-2-3-13(10-19)20(9-12)25(22,23)15-6-4-14(5-7-15)24-16(17)18/h4-7,12-13,16H,2-3,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: GCMNXVWIMOAGQF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-[4-(difluoromethoxy)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-[4-(difluoromethoxy)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-{[4-(difluoromethoxy)phenyl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4398156
• LogD (pH = 7.4): 1.4398158
• Log P: 1.4398158
• Molar Refractivity: 86.6241 cm^3
• Polarizability: 34.082855 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -3.94
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3