(2S,4S)-1-benzoyl-N-ethyl-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide

• ChemBase ID: 685963
• Molecular Formular: C17H20F3N3O3
• Molecular Mass: 371.3542096
• Monoisotopic Mass: 371.14567618
• SMILES: N1(C(=O)c2ccccc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC(F)(F)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccccc1)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C17H20F3N3O3/c1-2-21-15(25)13-8-12(22-14(24)9-17(18,19)20)10-23(13)16(26)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,21,25)(H,22,24)/t12-,13-/m0/s1
• InChIKey: FLKSKQAACJVNDN-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzoyl-N-ethyl-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzoyl-N-ethyl-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzoyl-N-ethyl-4-[(3,3,3-trifluoropropanoyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.762477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7697445
• LogD (pH = 7.4): 0.76956564
• Log P: 0.76974684
• Molar Refractivity: 87.7468 cm^3
• Polarizability: 32.69622 Å^3
• Polar Surface Area: 78.51 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: -0.3
• LOG S: -2.96
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6