N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 438625
• Molecular Formular: C17H20N4O2S2
• Molecular Mass: 376.4963
• Monoisotopic Mass: 376.1027679
• SMILES: N1(C(=O)CC(C(=O)NCc2nc(sc2)CSC)C1)Cc1cnccc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C17H20N4O2S2/c1-24-11-15-20-14(10-25-15)7-19-17(23)13-5-16(22)21(9-13)8-12-3-2-4-18-6-12/h2-4,6,10,13H,5,7-9,11H2,1H3,(H,19,23)
• InChIKey: HMPNACMTXGVNTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.536697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07530586
• LogD (pH = 7.4): 0.14661948
• Log P: 0.14763004
• Molar Refractivity: 98.6348 cm^3
• Polarizability: 38.16334 Å^3
• Polar Surface Area: 75.19 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: -0.3
• LOG S: -1.7
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7