(3R,4R)-4-ethyl-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3,4-diol

• ChemBase ID: 324515
• Molecular Formular: C12H18N2O3S2
• Molecular Mass: 302.41292
• Monoisotopic Mass: 302.07588445
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C12H18N2O3S2/c1-3-12(17)4-5-14(6-9(12)15)10(16)8-7-19-11(13-8)18-2/h7,9,15,17H,3-6H2,1-2H3/t9-,12-/m1/s1
• InChIKey: IHHSWDAHANBUQD-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0592124
• LogD (pH = 7.4): 1.059212
• Log P: 1.0592124
• Molar Refractivity: 75.982 cm^3
• Polarizability: 29.373945 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -2.65
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3