(1R,5S,6R)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 487794
• Molecular Formular: C21H20FN5O
• Molecular Mass: 377.4148032
• Monoisotopic Mass: 377.16518851
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H]1[C@H]2[C@@H]1CNC2)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C21H20FN5O/c22-13-5-3-4-12(8-13)19-20(16-6-1-2-7-24-16)27-17(26-19)11-25-21(28)18-14-9-23-10-15(14)18/h1-8,14-15,18,23H,9-11H2,(H,25,28)(H,26,27)/t14-,15+,18+
• InChIKey: XNXMHHYAMRPOPJ-HWWDLCQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.63295
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0021582
• LogD (pH = 7.4): -1.8073454
• Log P: 0.6967541
• Molar Refractivity: 102.093 cm^3
• Polarizability: 41.96428 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.61
• LOG S: -3.33
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5