(2S,4R)-N,N-diethyl-1-(2-methylpropyl)-4-(2-oxo-2-phenylacetamido)pyrrolidine-2-carboxamide

• ChemBase ID: 522056
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C(=O)c2ccccc2)C1)CC(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(C)C)NC(=O)C(=O)c1ccccc1)CC
• InChI: InChI=1S/C21H31N3O3/c1-5-23(6-2)21(27)18-12-17(14-24(18)13-15(3)4)22-20(26)19(25)16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: IQQDDCWVNKMDTM-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-1-(2-methylpropyl)-4-(2-oxo-2-phenylacetamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-1-(2-methylpropyl)-4-(2-oxo-2-phenylacetamido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-isobutyl-4-{[oxo(phenyl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.774983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5928503
• LogD (pH = 7.4): 1.9980494
• Log P: 2.1623356
• Molar Refractivity: 106.2472 cm^3
• Polarizability: 41.2142 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.82
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8