N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase ID: 451819
• Molecular Formular: C21H27N3O2S2
• Molecular Mass: 417.58798
• Monoisotopic Mass: 417.15446912
• SMILES: n1c(scc1C)C(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NC(c2scc(n2)C)C)CCC(=O)N1
• InChI: InChI=1S/C21H27N3O2S2/c1-14-13-28-20(22-14)15(2)23-18(25)8-10-21(11-9-19(26)24-21)12-16-4-6-17(27-3)7-5-16/h4-7,13,15H,8-12H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: ZGWVVXMMJVBPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC Traditional name: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• Synonyms: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0624485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6221075
• LogD (pH = 7.4): 2.622233
• Log P: 2.6222353
• Molar Refractivity: 114.4355 cm^3
• Polarizability: 44.450024 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.85
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7