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

• ChemBase ID: 727684
• Molecular Formular: C22H28ClN3O
• Molecular Mass: 385.93022
• Monoisotopic Mass: 385.19209021
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccccc1Cl)C
• InChI: InChI=1S/C22H28ClN3O/c1-16(2)25-22(27)21-12-19(24-13-18-10-6-7-11-20(18)23)15-26(21)14-17-8-4-3-5-9-17/h3-11,16,19,21,24H,12-15H2,1-2H3,(H,25,27)/t19-,21+/m1/s1
• InChIKey: ULTVDSPZIYGAHC-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 43.738132 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.917271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7584243
• LogD (pH = 7.4): 2.5499573
• Log P: 3.7070148
• Molar Refractivity: 111.0253 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 4.29
• LOG S: -3.2