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

• ChemBase ID: 790083
• Molecular Formular: C21H26ClN3OS
• Molecular Mass: 403.96864
• Monoisotopic Mass: 403.14851115
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(SC)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)SC
• InChI: InChI=1S/C21H26ClN3OS/c1-23-21(26)20-11-18(24-12-15-6-8-19(27-2)9-7-15)14-25(20)13-16-4-3-5-17(22)10-16/h3-10,18,20,24H,11-14H2,1-2H3,(H,23,26)/t18-,20+/m1/s1
• InChIKey: VYDNVLLAQKLFSZ-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43723372
• LogD (pH = 7.4): 1.7852957
• Log P: 3.561849
• Molar Refractivity: 114.6168 cm^3
• Polarizability: 44.929085 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: 4.01
• LOG S: -3.3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6