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

• ChemBase ID: 496398
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1n[nH]cc1CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H19N3O2/c1-3-14-5-11(1)8-20(14)9-13-7-18-19-17(13)12-2-4-15-16(6-12)22-10-21-15/h2,4,6-7,11,14H,1,3,5,8-10H2,(H,18,19)/t11-,14-/m0/s1
• InChIKey: CKDISEJECPOKAC-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.676709
• Molar Refractivity: 83.3714 cm^3
• Polarizability: 33.50516 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.477417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6173377
• LogD (pH = 7.4): 0.86455584

供应商提供(Chembridge)

• Log P: 2.4
• LOG S: -2.41
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1