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

• ChemBase ID: 721254
• Molecular Formular: C24H28N4
• Molecular Mass: 372.50592
• Monoisotopic Mass: 372.23139692
• SMILES: N1([C@H]2CN(Cc3nc4c(nc3C)cccc4)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H28N4/c1-18-24(26-23-10-6-5-9-22(23)25-18)17-27-13-20-11-12-21(16-27)28(15-20)14-19-7-3-2-4-8-19/h2-10,20-21H,11-17H2,1H3/t20-,21+/m0/s1
• InChIKey: XQZNEMZCMDKQQB-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.81574845
• LogD (pH = 7.4): 2.7698004
• Log P: 3.594996
• Molar Refractivity: 112.5465 cm^3
• Polarizability: 45.684155 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -3.56
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4