1-cyclopropyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 681092
• Molecular Formular: C15H21N3O2S2
• Molecular Mass: 339.47614
• Monoisotopic Mass: 339.10751893
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)CSC)C1CC1
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C15H21N3O2S2/c1-21-9-13-17-11(8-22-13)4-5-16-15(20)10-6-14(19)18(7-10)12-2-3-12/h8,10,12H,2-7,9H2,1H3,(H,16,20)
• InChIKey: MNRHPEORYVLFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.135484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34330714
• LogD (pH = 7.4): 0.34340537
• Log P: 0.34340662
• Molar Refractivity: 88.0897 cm^3
• Polarizability: 34.279335 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.24
• LOG S: -3.19
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7