1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]ethan-1-one

• ChemBase ID: 844608
• Molecular Formular: C13H20N2O3S2
• Molecular Mass: 316.4395
• Monoisotopic Mass: 316.09153451
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H20N2O3S2/c1-3-19-12-14-9(8-20-12)6-11(17)15-5-4-13(2,18)10(16)7-15/h8,10,16,18H,3-7H2,1-2H3/t10-,13+/m0/s1
• InChIKey: GQRYXXGYOOPCJY-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]ethanone
• Synonyms: (3S*,4R*)-1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7698683
• LogD (pH = 7.4): 0.7698849
• Log P: 0.7698854
• Molar Refractivity: 80.3072 cm^3
• Polarizability: 31.391724 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.23
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4