(2S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 580865
• Molecular Formular: C22H28ClN3O2
• Molecular Mass: 401.92962
• Monoisotopic Mass: 401.18700483
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1ccccc1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1ccccc1
• InChI: InChI=1S/C22H28ClN3O2/c1-28-12-11-24-22(27)21-13-19(25-14-17-7-3-2-4-8-17)16-26(21)15-18-9-5-6-10-20(18)23/h2-10,19,21,25H,11-16H2,1H3,(H,24,27)/t19-,21-/m0/s1
• InChIKey: IULSMXQWBQTVCS-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.848646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2556761
• LogD (pH = 7.4): 1.0299724
• Log P: 2.8866563
• Molar Refractivity: 112.9014 cm^3
• Polarizability: 44.42295 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: -2.83
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8