(1R,5S,6S)-6-[3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 445647
• Molecular Formular: C17H19F3N4
• Molecular Mass: 336.3547696
• Monoisotopic Mass: 336.15618129
• SMILES: c1([C@@H]2[C@@H]3[C@H]2CNC3)n(nc(n1)CCc1ccccc1)CC(F)(F)F
• Canonical SMILES: FC(Cn1nc(nc1[C@@H]1[C@@H]2[C@H]1CNC2)CCc1ccccc1)(F)F
• InChI: InChI=1S/C17H19F3N4/c18-17(19,20)10-24-16(15-12-8-21-9-13(12)15)22-14(23-24)7-6-11-4-2-1-3-5-11/h1-5,12-13,15,21H,6-10H2/t12-,13+,15+
• InChIKey: GJJMQHXCHOSKNY-NHAGDIPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-[3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-[5-(2-phenylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r*)-6-[3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3299987
• LogD (pH = 7.4): -0.035040136
• Log P: 3.0338445
• Molar Refractivity: 96.3442 cm^3
• Polarizability: 31.41191 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -2.89
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6