(2S,4S)-4-amino-1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 747276
• Molecular Formular: C13H15F3N4O3
• Molecular Mass: 332.2784096
• Monoisotopic Mass: 332.10962502
• SMILES: N1(C(=O)c2c(nc(C(F)(F)F)cc2)O)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(nc1O)C(F)(F)F)N
• InChI: InChI=1S/C13H15F3N4O3/c1-18-11(22)8-4-6(17)5-20(8)12(23)7-2-3-9(13(14,15)16)19-10(7)21/h2-3,6,8H,4-5,17H2,1H3,(H,18,22)(H,19,21)/t6-,8-/m0/s1
• InChIKey: YGOGGNHNLGEOGJ-XPUUQOCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-{[2-hydroxy-6-(trifluoromethyl)pyridin-3-yl]carbonyl}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.756834
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4160662
• LogD (pH = 7.4): -1.1881717
• Log P: 0.08093865
• Molar Refractivity: 73.7342 cm^3
• Polarizability: 27.350264 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.28
• LOG S: -1.84
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 2