2-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-8-fluoroquinoline

• ChemBase ID: 582380
• Molecular Formular: C24H26FN3
• Molecular Mass: 375.4817432
• Monoisotopic Mass: 375.21107607
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1nc2c(F)cccc2cc1
• Canonical SMILES: Fc1cccc2c1nc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C24H26FN3/c25-23-8-4-7-20-10-11-21(26-24(20)23)16-28-15-19-9-12-22(28)17-27(14-19)13-18-5-2-1-3-6-18/h1-8,10-11,19,22H,9,12-17H2/t19-,22+/m0/s1
• InChIKey: XRULWPFSJLFFMK-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-8-fluoroquinoline
• IUPAC Traditional name: 2-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-8-fluoroquinoline
• Synonyms: 2-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-8-fluoroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.562806
• LogD (pH = 7.4): 3.459737
• Log P: 4.43815
• Molar Refractivity: 110.7003 cm^3
• Polarizability: 44.408905 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -3.95
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4