(2S,4R)-1-{2-[4-(dimethylamino)phenyl]acetyl}-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase ID: 779739
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CO
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1ccc(cc1)N(C)C)NC(=O)CO
• InChI: InChI=1S/C19H28N4O4/c1-4-20-19(27)16-10-14(21-17(25)12-24)11-23(16)18(26)9-13-5-7-15(8-6-13)22(2)3/h5-8,14,16,24H,4,9-12H2,1-3H3,(H,20,27)(H,21,25)/t14-,16+/m1/s1
• InChIKey: DNQCREFTZOZJIL-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-{2-[4-(dimethylamino)phenyl]acetyl}-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-{2-[4-(dimethylamino)phenyl]acetyl}-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-{[4-(dimethylamino)phenyl]acetyl}-N-ethyl-4-(glycoloylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.531699
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1185648
• LogD (pH = 7.4): -1.0255796
• Log P: -1.0242549
• Molar Refractivity: 102.3696 cm^3
• Polarizability: 38.968975 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3
• Log P: -0.4
• LOG S: -2.91