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

• ChemBase ID: 509366
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: c1(nc2c([nH]1)cccc2)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4/c1-2-6-17(7-3-1)12-25-13-18-10-11-19(15-25)26(14-18)16-22-23-20-8-4-5-9-21(20)24-22/h1-9,18-19H,10-16H2,(H,23,24)/t18-,19+/m0/s1
• InChIKey: DFCKMLNYPISZDC-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5086856
• LogD (pH = 7.4): 2.4545898
• Log P: 3.415746
• Molar Refractivity: 105.3223 cm^3
• Polarizability: 42.503838 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -3.82
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4