(2S,4R)-1-methyl-4-[2-(4-phenylphenyl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 525419
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H29N3O2/c1-16(2)24-23(28)21-14-20(15-26(21)3)25-22(27)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20-21H,13-15H2,1-3H3,(H,24,28)(H,25,27)/t20-,21+/m1/s1
• InChIKey: JGUXYHRCXDVTGY-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-methyl-4-[2-(4-phenylphenyl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-isopropyl-1-methyl-4-[2-(4-phenylphenyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(biphenyl-4-ylacetyl)amino]-N-isopropyl-1-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.269544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1055956
• LogD (pH = 7.4): 2.4018784
• Log P: 2.5218554
• Molar Refractivity: 111.5226 cm^3
• Polarizability: 44.776775 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.66
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6