(2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 732665
• Molecular Formular: C19H27N3O5
• Molecular Mass: 377.43478
• Monoisotopic Mass: 377.19507098
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)C(=O)Cc1ccc(cc1)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1ccc(cc1)O)NC(=O)CO)CC
• InChI: InChI=1S/C19H27N3O5/c1-3-21(4-2)19(27)16-10-14(20-17(25)12-23)11-22(16)18(26)9-13-5-7-15(24)8-6-13/h5-8,14,16,23-24H,3-4,9-12H2,1-2H3,(H,20,25)/t14-,16+/m1/s1
• InChIKey: OSRJUCCCSVNVED-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-(glycoloylamino)-1-[(4-hydroxyphenyl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497297
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8554235
• LogD (pH = 7.4): -0.8588174
• Log P: -0.85538006
• Molar Refractivity: 99.5672 cm^3
• Polarizability: 38.453297 Å^3
• Polar Surface Area: 110.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.77
• LOG S: -2.02
• Polar Surface Area: 110.18 Å^2
• Rotatable Bonds: 7