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

• ChemBase ID: 708514
• Molecular Formular: C12H18N2O3S2
• Molecular Mass: 302.41292
• Monoisotopic Mass: 302.07588445
• SMILES: N1(C(=O)CSc2nc(cs2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CSc1scc(n1)C
• InChI: InChI=1S/C12H18N2O3S2/c1-8-6-18-11(13-8)19-7-10(16)14-4-3-12(2,17)9(15)5-14/h6,9,15,17H,3-5,7H2,1-2H3/t9-,12+/m0/s1
• InChIKey: RFYSCKZIXOJMAQ-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2087636
• LogD (pH = 7.4): -0.20872445
• Log P: -0.20872357
• Molar Refractivity: 75.3975 cm^3
• Polarizability: 29.488068 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: 1.21
• LOG S: -2.44
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3