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

• ChemBase编号: 844608
• 分子式: C13H20N2O3S2
• 平均质量: 316.4395
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]ethanone
• 别名: (3S*,4R*)-1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7698683
• LogD (pH = 7.4): 0.7698849
• Log P: 0.7698854
• 摩尔折射率: 80.3072 cm^3
• 极化性: 31.391724 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.23
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4