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

• ChemBase ID: 549633
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(SC)cc1)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)SC
• InChI: InChI=1S/C21H27N3OS/c1-22-21(25)20-12-18(15-24(20)14-17-6-4-3-5-7-17)23-13-16-8-10-19(26-2)11-9-16/h3-11,18,20,23H,12-15H2,1-2H3,(H,22,25)/t18-,20+/m1/s1
• InChIKey: GYTNAOGNCLIWKR-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.739658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27166054
• LogD (pH = 7.4): 1.1754556
• Log P: 2.9578044
• Molar Refractivity: 109.812 cm^3
• Polarizability: 43.093357 Å^3
• Polar Surface Area: 44.37 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: 3.3
• LOG S: -2.63
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6