(2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-[3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 444377
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CO)C(=O)CCc1ccc(cc1)O
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1ccc(cc1)O)NC(=O)CO
• InChI: InChI=1S/C18H25N3O5/c1-2-19-18(26)15-9-13(20-16(24)11-22)10-21(15)17(25)8-5-12-3-6-14(23)7-4-12/h3-4,6-7,13,15,22-23H,2,5,8-11H2,1H3,(H,19,26)(H,20,24)/t13-,15+/m1/s1
• InChIKey: HGEPBCMEEQMXOH-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-[3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-[3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-(glycoloylamino)-1-[3-(4-hydroxyphenyl)propanoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505222
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.99133813
• LogD (pH = 7.4): -0.99467087
• Log P: -0.9912954
• Molar Refractivity: 94.5229 cm^3
• Polarizability: 36.623676 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.79
• LOG S: -1.91
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 7