(1S,5R)-6-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 711301
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C21H26FN3O2/c1-20(2)9-16-10-21(3,12-20)13-25(16)19(26)18-8-15(23-24-18)11-27-17-6-4-5-14(22)7-17/h4-8,16H,9-13H2,1-3H3,(H,23,24)/t16-,21-/m1/s1
• InChIKey: MZPIKCCLHNORKF-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-6-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• Synonyms: (1S*,5R*)-6-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.801974
• LogD (pH = 7.4): 3.8011003
• Log P: 3.8019865
• Molar Refractivity: 101.9899 cm^3
• Polarizability: 38.72376 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.42
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4