(2S,4R)-1-benzyl-N-ethyl-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 508917
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1cc(ccc1)C)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C23H29N3O2/c1-3-24-23(28)21-14-20(16-26(21)15-18-9-5-4-6-10-18)25-22(27)13-19-11-7-8-17(2)12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,28)(H,25,27)/t20-,21+/m1/s1
• InChIKey: PEWLTXPXMLTOAX-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-N-ethyl-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-N-ethyl-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-N-ethyl-4-{[(3-methylphenyl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.345559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1976979
• LogD (pH = 7.4): 2.5536854
• Log P: 2.6959496
• Molar Refractivity: 111.6214 cm^3
• Polarizability: 43.320194 Å^3
• Polar Surface Area: 61.44 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: 1.92
• LOG S: -3.61
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7