2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 555689
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)nc2c([nH]1)cccc2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N4O/c27-22(21-23-19-8-4-5-9-20(19)24-21)26-14-17-10-11-18(26)15-25(13-17)12-16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: LJQFBWYRJWCHOY-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.901483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36286798
• LogD (pH = 7.4): 2.119643
• Log P: 2.6548095
• Molar Refractivity: 105.8016 cm^3
• Polarizability: 41.912476 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.32
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3