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

• ChemBase ID: 431754
• Molecular Formular: C28H33N3OS
• Molecular Mass: 459.64612
• Monoisotopic Mass: 459.23443369
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccc(SC)cc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)NCc1ccc(cc1)SC
• InChI: InChI=1S/C28H33N3OS/c1-29-28(32)27-17-24(30-18-21-13-15-25(33-2)16-14-21)19-31(27)20-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,24,26-27,30H,17-20H2,1-2H3,(H,29,32)/t24-,27-/m0/s1
• InChIKey: TWUVYSHPXLGKKS-IGKIAQTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.798594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1153752
• LogD (pH = 7.4): 2.9223588
• Log P: 4.745242
• Molar Refractivity: 139.1336 cm^3
• Polarizability: 54.48745 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.09
• LOG S: -4.79
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8