(1R,3S,5S)-8-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 544066
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O2/c18-12-3-1-11(2-4-12)9-21-10-16(19-20-21)17(24)22-13-5-6-14(22)8-15(23)7-13/h1-4,10,13-15,23H,5-9H2/t13-,14+,15+
• InChIKey: IZFBWCATAFRTNS-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4146389
• LogD (pH = 7.4): 1.414639
• Log P: 1.414639
• Molar Refractivity: 97.2529 cm^3
• Polarizability: 32.25717 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.37
• LOG S: -2.6
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3