(2S,4R)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 334522
• Molecular Formular: C19H22FN3O2S
• Molecular Mass: 375.4602832
• Monoisotopic Mass: 375.14167618
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2sccc2)C1)Cc1c(F)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1F)NC(=O)c1cccs1
• InChI: InChI=1S/C19H22FN3O2S/c1-2-21-18(24)16-10-14(22-19(25)17-8-5-9-26-17)12-23(16)11-13-6-3-4-7-15(13)20/h3-9,14,16H,2,10-12H2,1H3,(H,21,24)(H,22,25)/t14-,16+/m1/s1
• InChIKey: GWIZFFRIYUDYGL-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-1-(2-fluorobenzyl)-4-[(2-thienylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.43
• LOG S: -3.16
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 99.6351 cm^3
• Polarizability: 37.86522 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.062821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8883255
• LogD (pH = 7.4): 2.250666
• Log P: 2.257946