N-[(3S)-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 865649
• Molecular Formular: C13H19N3O2S2
• Molecular Mass: 313.43886
• Monoisotopic Mass: 313.09186886
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C13H19N3O2S2/c1-3-19-13-15-11(8-20-13)6-12(18)16-5-4-10(7-16)14-9(2)17/h8,10H,3-7H2,1-2H3,(H,14,17)/t10-/m0/s1
• InChIKey: XXLYYRQATHPHDU-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S)-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-((3S)-1-{2-[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}pyrrolidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.714918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83159137
• LogD (pH = 7.4): 0.8316083
• Log P: 0.83160853
• Molar Refractivity: 80.8078 cm^3
• Polarizability: 31.344395 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -2.97
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5