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

• ChemBase ID: 356785
• Molecular Formular: C23H30ClN3O2S
• Molecular Mass: 448.0212
• Monoisotopic Mass: 447.1747259
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(SC)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(cc1)SC
• InChI: InChI=1S/C23H30ClN3O2S/c1-29-12-11-25-23(28)22-13-20(26-14-17-5-9-21(30-2)10-6-17)16-27(22)15-18-3-7-19(24)8-4-18/h3-10,20,22,26H,11-16H2,1-2H3,(H,25,28)/t20-,22+/m1/s1
• InChIKey: BIVUAFRUMRDAHR-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.773122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39399177
• LogD (pH = 7.4): 1.7385025
• Log P: 3.5148735
• Molar Refractivity: 125.6603 cm^3
• Polarizability: 49.301563 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.3
• LOG S: -3.74
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8