(1R,5S,6R)-3-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 726016
• Molecular Formular: C19H19ClFN3O
• Molecular Mass: 359.8250632
• Monoisotopic Mass: 359.12006814
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1ncccc1)CN(C2)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1c(F)cccc1Cl)NCc1ccccn1
• InChI: InChI=1S/C19H19ClFN3O/c20-16-5-3-6-17(21)15(16)11-24-9-13-14(10-24)18(13)19(25)23-8-12-4-1-2-7-22-12/h1-7,13-14,18H,8-11H2,(H,23,25)/t13-,14+,18+
• InChIKey: IDDSMGRIPHVTFI-UOIKSKOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-(2-chloro-6-fluorobenzyl)-N-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.1165884
• Molar Refractivity: 94.5952 cm^3
• Polarizability: 36.580997 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.798075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29328793
• LogD (pH = 7.4): 1.8593175

供应商提供(Chembridge)

• Log P: 0.77
• LOG S: -1.18
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1