(2R,4R)-4-hydroxy-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrrolidine-2-carboxamide

• ChemBase ID: 509826
• Molecular Formular: C14H17F3N2O2
• Molecular Mass: 302.2921896
• Monoisotopic Mass: 302.12421245
• SMILES: C(c1cc(CCNC(=O)[C@@H]2NC[C@@H](C2)O)ccc1)(F)(F)F
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)10-3-1-2-9(6-10)4-5-18-13(21)12-7-11(20)8-19-12/h1-3,6,11-12,19-20H,4-5,7-8H2,(H,18,21)/t11-,12-/m1/s1
• InChIKey: MUJAGNODQZBUGI-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-4-hydroxy-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R,4R)-4-hydroxy-N-{2-[3-(trifluoromethyl)phenyl]ethyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-hydroxy-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695675
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0261316
• LogD (pH = 7.4): -0.6486307
• Log P: 1.0628772
• Molar Refractivity: 71.4424 cm^3
• Polarizability: 26.992926 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.14
• LOG S: -2.83
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5