(2S,4S)-4-amino-N-ethyl-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 324803
• Molecular Formular: C15H23N3OS
• Molecular Mass: 293.42762
• Monoisotopic Mass: 293.15618337
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1c(SC)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1SC)N
• InChI: InChI=1S/C15H23N3OS/c1-3-17-15(19)13-8-12(16)10-18(13)9-11-6-4-5-7-14(11)20-2/h4-7,12-13H,3,8-10,16H2,1-2H3,(H,17,19)/t12-,13-/m0/s1
• InChIKey: NPTNSMUWWKKAOQ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.633302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.992012
• LogD (pH = 7.4): -0.7859284
• Log P: 1.1575588
• Molar Refractivity: 85.1734 cm^3
• Polarizability: 33.47897 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.74
• LOG S: -1.97
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5