(1S,5R)-3-benzyl-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 315996
• Molecular Formular: C22H32N4
• Molecular Mass: 352.51628
• Monoisotopic Mass: 352.26269704
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H32N4/c1-2-3-9-22-23-12-20(24-22)16-26-15-19-10-11-21(26)17-25(14-19)13-18-7-5-4-6-8-18/h4-8,12,19,21H,2-3,9-11,13-17H2,1H3,(H,23,24)/t19-,21+/m0/s1
• InChIKey: POJJEZQSIKYCMO-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.036691763
• LogD (pH = 7.4): 2.6749134
• Log P: 3.7320611
• Molar Refractivity: 107.787 cm^3
• Polarizability: 42.22861 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -2.96
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7