(2S,4R)-N,N-diethyl-1-methyl-4-{5-[(methylsulfanyl)methyl]furan-2-amido}pyrrolidine-2-carboxamide

• ChemBase ID: 725335
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2oc(cc2)CSC)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N[C@H]1CN([C@@H](C1)C(=O)N(CC)CC)C
• InChI: InChI=1S/C17H27N3O3S/c1-5-20(6-2)17(22)14-9-12(10-19(14)3)18-16(21)15-8-7-13(23-15)11-24-4/h7-8,12,14H,5-6,9-11H2,1-4H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: KJLHFJMCZXAEOO-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-1-methyl-4-{5-[(methylsulfanyl)methyl]furan-2-amido}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-1-methyl-4-{5-[(methylsulfanyl)methyl]furan-2-amido}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-methyl-4-({5-[(methylthio)methyl]-2-furoyl}amino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42595324
• LogD (pH = 7.4): 0.6823729
• Log P: 0.75374275
• Molar Refractivity: 97.4794 cm^3
• Polarizability: 37.2225 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -2.11
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 7