(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 695555
• Molecular Formular: C29H33N3O3S
• Molecular Mass: 503.65562
• Monoisotopic Mass: 503.22426293
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1ccc(SC)cc1)Cc1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O3S/c1-36-25-10-7-22(8-11-25)17-31-24-16-26(32(19-24)18-23-5-3-2-4-6-23)29(33)30-14-13-21-9-12-27-28(15-21)35-20-34-27/h2-12,15,24,26,31H,13-14,16-20H2,1H3,(H,30,33)/t24-,26+/m1/s1
• InChIKey: IMRRREMQFOAAAK-RSXGOPAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[4-(methylthio)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.242292
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3721001
• LogD (pH = 7.4): 2.8122785
• Log P: 4.594172
• Molar Refractivity: 144.9465 cm^3
• Polarizability: 56.975357 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.96
• LOG S: -4.53
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9