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

• ChemBase ID: 557084
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C24H26N4O/c29-24(21-7-10-22(11-8-21)27-13-12-25-18-27)28-16-20-6-9-23(28)17-26(15-20)14-19-4-2-1-3-5-19/h1-5,7-8,10-13,18,20,23H,6,9,14-17H2/t20-,23+/m0/s1
• InChIKey: ZCBAKUVBEROGPN-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29622197
• LogD (pH = 7.4): 1.8573322
• Log P: 3.1760817
• Molar Refractivity: 125.3623 cm^3
• Polarizability: 44.663105 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -4.06
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4