2-[(1S,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 474427
• Molecular Formular: C19H27F2N3O2
• Molecular Mass: 367.4333864
• Monoisotopic Mass: 367.20713356
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)F
• InChI: InChI=1S/C19H27F2N3O2/c1-22(2)18(25)13-23-9-15-3-6-16(12-23)24(11-15)10-14-4-7-17(8-5-14)26-19(20)21/h4-5,7-8,15-16,19H,3,6,9-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: YWVUWJZALGKZEG-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-6-[4-(difluoromethoxy)benzyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8533613
• LogD (pH = 7.4): 0.9089844
• Log P: 2.2193282
• Molar Refractivity: 96.6445 cm^3
• Polarizability: 37.182083 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -3.19
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6