(2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 698174
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO)Cc1nc2c(c(c1)O)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(O)c2c(n1)cccc2)NC(=O)CO
• InChI: InChI=1S/C19H24N4O4/c1-2-20-19(27)16-7-12(22-18(26)11-24)9-23(16)10-13-8-17(25)14-5-3-4-6-15(14)21-13/h3-6,8,12,16,24H,2,7,9-11H2,1H3,(H,20,27)(H,21,25)(H,22,26)/t12-,16-/m0/s1
• InChIKey: ZUWZHWYSMQCEKG-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-[(4-hydroxyquinolin-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-(glycoloylamino)-1-[(4-hydroxyquinolin-2-yl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.021231
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.7293975
• LogD (pH = 7.4): -0.53777975
• Log P: -0.5334986
• Molar Refractivity: 98.9405 cm^3
• Polarizability: 39.79815 Å^3
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.23
• LOG S: -3.03
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 6