(3R,4R)-4-ethyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidine-3,4-diol

• ChemBase ID: 627258
• Molecular Formular: C13H20N2O4S
• Molecular Mass: 300.3739
• Monoisotopic Mass: 300.11437813
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)c(nc(s1)OC)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C13H20N2O4S/c1-4-13(18)5-6-15(7-9(13)16)11(17)10-8(2)14-12(19-3)20-10/h9,16,18H,4-7H2,1-3H3/t9-,13-/m1/s1
• InChIKey: LWWULYITRLNZJD-NOZJJQNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15128325
• LogD (pH = 7.4): 0.15128288
• Log P: 0.15128332
• Molar Refractivity: 74.4339 cm^3
• Polarizability: 28.79042 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -2.53
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3