(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide

• ChemBase ID: 659679
• Molecular Formular: C17H21F4N3O2
• Molecular Mass: 375.3611528
• Monoisotopic Mass: 375.15698981
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC(F)(F)F)Cc1c(F)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1F)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C17H21F4N3O2/c1-2-22-16(26)14-7-12(23-15(25)8-17(19,20)21)10-24(14)9-11-5-3-4-6-13(11)18/h3-6,12,14H,2,7-10H2,1H3,(H,22,26)(H,23,25)/t12-,14-/m0/s1
• InChIKey: GOVRAIYUGBUOBK-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.589203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8657352
• LogD (pH = 7.4): 1.5322967
• Log P: 1.5558531
• Molar Refractivity: 87.6341 cm^3
• Polarizability: 32.8977 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -2.98
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7