(2S,4R)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-(2-oxo-2-phenylacetamido)pyrrolidine-2-carboxamide

• ChemBase ID: 326014
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C(=O)c2ccccc2)C1)C/C(=C/C)/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C(=C/C)/C)NC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-4-14(3)12-23-13-16(11-17(23)19(25)21-5-2)22-20(26)18(24)15-9-7-6-8-10-15/h4,6-10,16-17H,5,11-13H2,1-3H3,(H,21,25)(H,22,26)/b14-4+/t16-,17+/m1/s1
• InChIKey: BOFOAGMCWWLNKX-KJUCIWQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-(2-oxo-2-phenylacetamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-(2-oxo-2-phenylacetamido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-4-{[oxo(phenyl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.70322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0100158
• LogD (pH = 7.4): 1.6780345
• Log P: 1.6987944
• Molar Refractivity: 101.9759 cm^3
• Polarizability: 39.13142 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.4
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7