methyl (2S,4S)-4-[2-hydroxy-6-(trifluoromethyl)pyridine-3-amido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 690288
• Molecular Formular: C14H16F3N3O4
• Molecular Mass: 347.2897496
• Monoisotopic Mass: 347.10929067
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O4/c1-20-6-7(5-9(20)13(23)24-2)18-11(21)8-3-4-10(14(15,16)17)19-12(8)22/h3-4,7,9H,5-6H2,1-2H3,(H,18,21)(H,19,22)/t7-,9-/m0/s1
• InChIKey: FNGFCMGHMCUHMB-CBAPKCEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.65929
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4858712
• LogD (pH = 7.4): 1.8280574
• Log P: 1.8371608
• Molar Refractivity: 76.957 cm^3
• Polarizability: 28.755075 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.79
• LOG S: -4.11
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4