(2S,4R)-N,N-diethyl-1-(4-hydroxybenzoyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase ID: 318629
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)C(=O)c1ccc(cc1)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)O)NC(=O)CO)CC
• InChI: InChI=1S/C18H25N3O5/c1-3-20(4-2)18(26)15-9-13(19-16(24)11-22)10-21(15)17(25)12-5-7-14(23)8-6-12/h5-8,13,15,22-23H,3-4,9-11H2,1-2H3,(H,19,24)/t13-,15+/m1/s1
• InChIKey: KDONIPGXAMCWMM-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.450897
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8360284
• LogD (pH = 7.4): -0.87230116
• Log P: -0.8355454
• Molar Refractivity: 95.5158 cm^3
• Polarizability: 36.415398 Å^3
• Polar Surface Area: 110.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.46
• LOG S: -1.33
• Polar Surface Area: 110.18 Å^2
• Rotatable Bonds: 6