(1R,5R)-6-benzyl-3-[4-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 517068
• Molecular Formular: C22H24F2N2O2
• Molecular Mass: 386.4349664
• Monoisotopic Mass: 386.18058446
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)F
• InChI: InChI=1S/C22H24F2N2O2/c23-22(24)28-20-10-7-18(8-11-20)21(27)26-14-17-6-9-19(15-26)25(13-17)12-16-4-2-1-3-5-16/h1-5,7-8,10-11,17,19,22H,6,9,12-15H2/t17-,19-/m1/s1
• InChIKey: UCWXSJNUZGCMHC-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-[4-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-[4-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-[4-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3703405
• LogD (pH = 7.4): 3.132688
• Log P: 4.182004
• Molar Refractivity: 103.886 cm^3
• Polarizability: 39.479534 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: 3.33
• LOG S: -4.86
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5