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

• ChemBase ID: 641107
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1cnccc1)CN(C2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)n1cncc1)NCc1cccnc1
• InChI: InChI=1S/C22H23N5O/c28-22(25-11-17-2-1-7-23-10-17)21-19-13-26(14-20(19)21)12-16-3-5-18(6-4-16)27-9-8-24-15-27/h1-10,15,19-21H,11-14H2,(H,25,28)/t19-,20+,21+
• InChIKey: CMAHALVGSTTYHI-AERCQKQUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.450854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7040007
• LogD (pH = 7.4): -0.6350249
• Log P: 1.0515343
• Molar Refractivity: 118.0446 cm^3
• Polarizability: 42.11963 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -2.21
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6