4-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 406805
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c12c(CN3C[C@@H]4N(C[C@H](C3)CC4)Cc3ccccc3)cccc1non2
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C21H24N4O/c1-2-5-16(6-3-1)12-25-13-17-9-10-19(25)15-24(11-17)14-18-7-4-8-20-21(18)23-26-22-20/h1-8,17,19H,9-15H2/t17-,19+/m0/s1
• InChIKey: FKDJOEFLVXEYNH-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29416704
• LogD (pH = 7.4): 2.3914888
• Log P: 3.4063442
• Molar Refractivity: 103.1616 cm^3
• Polarizability: 40.762493 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.04
• LOG S: -3.33
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4