(1S,4R)-2-{2-[1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 636964
• Molecular Formular: C16H19FN4
• Molecular Mass: 286.3472632
• Monoisotopic Mass: 286.15937485
• SMILES: n1(c(ncn1)CCN1[C@@H]2C[C@H](C1)CC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncnc1CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H19FN4/c17-14-3-1-2-4-15(14)21-16(18-11-19-21)7-8-20-10-12-5-6-13(20)9-12/h1-4,11-13H,5-10H2/t12-,13+/m1/s1
• InChIKey: OVNMRSDHDMCXKL-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-2-{2-[1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4R)-2-{2-[2-(2-fluorophenyl)-1,2,4-triazol-3-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4R*)-2-{2-[1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.60301495
• LogD (pH = 7.4): 1.0160408
• Log P: 2.5683956
• Molar Refractivity: 80.9315 cm^3
• Polarizability: 30.900509 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -2.76
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4