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

• ChemBase ID: 625523
• Molecular Formular: C22H28ClN3O2
• Molecular Mass: 401.92962
• Monoisotopic Mass: 401.18700483
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(Cl)ccc1)Cc1ccccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C22H28ClN3O2/c1-28-11-10-24-22(27)21-13-20(25-14-18-8-5-9-19(23)12-18)16-26(21)15-17-6-3-2-4-7-17/h2-9,12,20-21,25H,10-11,13-16H2,1H3,(H,24,27)/t20-,21+/m1/s1
• InChIKey: BGIGUTFRPLCUIX-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.848851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27620974
• LogD (pH = 7.4): 1.1923916
• Log P: 2.8866563
• Molar Refractivity: 112.9014 cm^3
• Polarizability: 44.418945 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: -2.97
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8