(1S,5R)-6-benzyl-3-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 528305
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc([nH]c1)CCCC)Cc1ccccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-2-3-9-21-23-12-19(24-21)15-25-14-18-10-11-20(16-25)26(22(18)27)13-17-7-5-4-6-8-17/h4-8,12,18,20H,2-3,9-11,13-16H2,1H3,(H,23,24)/t18-,20+/m0/s1
• InChIKey: JBBIOUZAJVQHGD-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-[(2-butyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.28663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6062505
• LogD (pH = 7.4): 2.903497
• Log P: 3.0725253
• Molar Refractivity: 107.4602 cm^3
• Polarizability: 41.876347 Å^3
• Polar Surface Area: 52.23 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: 2.28
• LOG S: -3.82
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7