(1S,4R)-2-{[1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 522344
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(n(ncn1)c1cc2c(OCO2)cc1)CN1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)n1ncnc1CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H18N4O2/c1-2-12-5-11(1)7-19(12)8-16-17-9-18-20(16)13-3-4-14-15(6-13)22-10-21-14/h3-4,6,9,11-12H,1-2,5,7-8,10H2/t11-,12+/m1/s1
• InChIKey: NXRFMWNMDSCBQB-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.10576363
• LogD (pH = 7.4): 1.597798
• Log P: 1.8119146
• Molar Refractivity: 81.7826 cm^3
• Polarizability: 31.943684 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.54
• LOG S: -2.54
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 3