(2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 567452
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)Cc1sc(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C)NC(=O)CO)CC
• InChI: InChI=1S/C17H27N3O3S/c1-4-19(5-2)17(23)15-8-13(18-16(22)11-21)9-20(15)10-14-7-6-12(3)24-14/h6-7,13,15,21H,4-5,8-11H2,1-3H3,(H,18,22)/t13-,15+/m1/s1
• InChIKey: QTXLOPRJHPLVHZ-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-(glycoloylamino)-1-[(5-methyl-2-thienyl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.577762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0667154
• LogD (pH = 7.4): 0.4433776
• Log P: 0.6701664
• Molar Refractivity: 95.152 cm^3
• Polarizability: 36.712845 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -2.21
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7