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

• ChemBase ID: 323230
• Molecular Formular: C17H24FN3O2S
• Molecular Mass: 353.4547632
• Monoisotopic Mass: 353.15732624
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC)Cc1c(F)cccc1
• Canonical SMILES: CSCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccccc1F
• InChI: InChI=1S/C17H24FN3O2S/c1-3-19-17(23)15-8-13(20-16(22)11-24-2)10-21(15)9-12-6-4-5-7-14(12)18/h4-7,13,15H,3,8-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,15-/m0/s1
• InChIKey: HDXMHERAOHBWMA-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(2-fluorobenzyl)-4-{[(methylthio)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.530236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61270046
• LogD (pH = 7.4): 1.0931095
• Log P: 1.1044648
• Molar Refractivity: 94.5549 cm^3
• Polarizability: 36.543972 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: 0.56
• LOG S: -2.25
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7