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

• ChemBase ID: 497693
• 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)c1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)OC)NC(=O)CO)CC
• InChI: InChI=1S/C19H27N3O5/c1-4-21(5-2)19(26)16-10-14(20-17(24)12-23)11-22(16)18(25)13-6-8-15(27-3)9-7-13/h6-9,14,16,23H,4-5,10-12H2,1-3H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: ALTPRYKWGDLXGV-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6896514
• LogD (pH = 7.4): -0.6896518
• Log P: -0.68965137
• Molar Refractivity: 99.9981 cm^3
• Polarizability: 38.314117 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.57
• LOG S: -2.77
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 7