(1R,5S,6R)-3-(1H-1,3-benzodiazol-2-ylmethyl)-N-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 859509
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1cc(ccc1)C)CN(C2)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: Cc1cccc(c1)CNC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N4O/c1-14-5-4-6-15(9-14)10-23-22(27)21-16-11-26(12-17(16)21)13-20-24-18-7-2-3-8-19(18)25-20/h2-9,16-17,21H,10-13H2,1H3,(H,23,27)(H,24,25)/t16-,17+,21+
• InChIKey: VZRXBXLTAFTYDM-LFUKPOHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-(1H-1,3-benzodiazol-2-ylmethyl)-N-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-(1H-1,3-benzodiazol-2-ylmethyl)-N-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-(1H-benzimidazol-2-ylmethyl)-N-(3-methylbenzyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480419
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5114004
• LogD (pH = 7.4): 2.0899394
• Log P: 2.3788881
• Molar Refractivity: 105.5318 cm^3
• Polarizability: 42.04037 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.94
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5