(2S,4R)-1-benzyl-4-{[(3-chlorophenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 616186
• Molecular Formular: C22H28ClN3O
• Molecular Mass: 385.93022
• Monoisotopic Mass: 385.19209021
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(Cl)ccc1)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1cccc(c1)Cl)C
• InChI: InChI=1S/C22H28ClN3O/c1-16(2)25-22(27)21-12-20(24-13-18-9-6-10-19(23)11-18)15-26(21)14-17-7-4-3-5-8-17/h3-11,16,20-21,24H,12-15H2,1-2H3,(H,25,27)/t20-,21+/m1/s1
• InChIKey: MMOZPONKUVKZQN-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-4-{[(3-chlorophenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-4-{[(3-chlorophenyl)methyl]amino}-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-4-[(3-chlorobenzyl)amino]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49684033
• LogD (pH = 7.4): 2.0094883
• Log P: 3.7070148
• Molar Refractivity: 111.0253 cm^3
• Polarizability: 43.734108 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.29
• LOG S: -3.44
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6