(1S,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 350904
• Molecular Formular: C21H25F2N3O
• Molecular Mass: 373.4395064
• Monoisotopic Mass: 373.19656888
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)F
• InChI: InChI=1S/C21H25F2N3O/c22-21(23)27-20-8-5-16(6-9-20)12-26-13-17-4-7-19(26)15-25(11-17)14-18-3-1-2-10-24-18/h1-3,5-6,8-10,17,19,21H,4,7,11-15H2/t17-,19+/m0/s1
• InChIKey: XYUFESVJPLFQCI-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-{[4-(difluoromethoxy)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[4-(difluoromethoxy)benzyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86279655
• LogD (pH = 7.4): 2.8665605
• Log P: 3.6892078
• Molar Refractivity: 100.8778 cm^3
• Polarizability: 39.091705 Å^3
• Polar Surface Area: 28.6 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: 2.17
• LOG S: -1.47
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6