(2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 331842
• Molecular Formular: C22H28ClN3OS
• Molecular Mass: 417.99522
• Monoisotopic Mass: 417.16416121
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(SC)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)SC
• InChI: InChI=1S/C22H28ClN3OS/c1-3-24-22(27)21-12-19(25-13-16-7-9-20(28-2)10-8-16)15-26(21)14-17-5-4-6-18(23)11-17/h4-11,19,21,25H,3,12-15H2,1-2H3,(H,24,27)/t19-,21-/m0/s1
• InChIKey: HEVDNFKKDMFKCJ-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(3-chlorobenzyl)-N-ethyl-4-{[4-(methylthio)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7914523
• LogD (pH = 7.4): 2.1419766
• Log P: 3.918657
• Molar Refractivity: 119.3654 cm^3
• Polarizability: 46.772293 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.54
• LOG S: -3.88
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6