(2S,4R)-1-methyl-N-(propan-2-yl)-4-{2-[2-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxamide

• ChemBase ID: 437338
• Molecular Formular: C18H24F3N3O2
• Molecular Mass: 371.3972696
• Monoisotopic Mass: 371.18206168
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N3O2/c1-11(2)22-17(26)15-9-13(10-24(15)3)23-16(25)8-12-6-4-5-7-14(12)18(19,20)21/h4-7,11,13,15H,8-10H2,1-3H3,(H,22,26)(H,23,25)/t13-,15+/m1/s1
• InChIKey: YDCCTZRTUMMHEX-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-methyl-N-(propan-2-yl)-4-{2-[2-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-isopropyl-1-methyl-4-{2-[2-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-isopropyl-1-methyl-4-({[2-(trifluoromethyl)phenyl]acetyl}amino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912148
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36690888
• LogD (pH = 7.4): 1.640052
• Log P: 1.7524785
• Molar Refractivity: 92.3601 cm^3
• Polarizability: 34.88832 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -2.59
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6