(1R,3S)-7-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 693723
• Molecular Formular: C15H17F3N2O4
• Molecular Mass: 346.3016896
• Monoisotopic Mass: 346.11404169
• SMILES: c1(C(=O)N2CCC3([C@H](C[C@H]3O)O)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)c1ccc(nc1O)C(F)(F)F)O
• InChI: InChI=1S/C15H17F3N2O4/c16-15(17,18)9-2-1-8(12(23)19-9)13(24)20-5-3-14(4-6-20)10(21)7-11(14)22/h1-2,10-11,21-22H,3-7H2,(H,19,23)/t10-,11+
• InChIKey: VWYYWEIEAQTLID-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-{[2-hydroxy-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644708
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.141985
• LogD (pH = 7.4): 1.1395872
• Log P: 1.1420158
• Molar Refractivity: 77.6209 cm^3
• Polarizability: 28.807705 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.19
• LOG S: -3.2
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 2