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

• ChemBase ID: 762546
• Molecular Formular: C22H28ClN3O2
• Molecular Mass: 401.92962
• Monoisotopic Mass: 401.18700483
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(Cl)cc1)Cc1ccccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H28ClN3O2/c1-28-12-11-24-22(27)21-13-20(25-14-17-7-9-19(23)10-8-17)16-26(21)15-18-5-3-2-4-6-18/h2-10,20-21,25H,11-16H2,1H3,(H,24,27)/t20-,21+/m1/s1
• InChIKey: IQBJLUATQWLQAJ-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29053208
• LogD (pH = 7.4): 1.1589779
• Log P: 2.8866563
• Molar Refractivity: 112.9014 cm^3
• Polarizability: 44.41834 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.75
• LOG S: -2.96
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8