(3S,4S)-4-cyclopropyl-1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 844045
• Molecular Formular: C15H15F3N2O4
• Molecular Mass: 344.2858096
• Monoisotopic Mass: 344.09839163
• SMILES: N1(C(=O)c2c(nc(C(F)(F)F)cc2)O)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O4/c16-15(17,18)11-4-3-8(12(21)19-11)13(22)20-5-9(7-1-2-7)10(6-20)14(23)24/h3-4,7,9-10H,1-2,5-6H2,(H,19,21)(H,23,24)/t9-,10+/m0/s1
• InChIKey: MUXRNZQFHXQVRS-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[2-hydroxy-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.466029
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6510983
• LogD (pH = 7.4): -0.7122445
• Log P: 2.675441
• Molar Refractivity: 76.1149 cm^3
• Polarizability: 28.124016 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -2.87
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 4