1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 612810
• 分子式: C12H20N4O3S
• 平均质量: 300.3772
• 单一同位素质量: 300.12561152
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C12H20N4O3S/c1-3-9-13-11(15-14-9)20-7-10(18)16-5-4-12(2,19)8(17)6-16/h8,17,19H,3-7H2,1-2H3,(H,13,14,15)/t8-,12+/m0/s1
• InChIKey: VPDAIPQSKPBRGN-QPUJVOFHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (3S*,4R*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.246326
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.20557019
• LogD (pH = 7.4): -0.26090586
• Log P: -0.20480336
• 摩尔折射率: 77.7104 cm^3
• 极化性: 29.481024 Å^3
• 极化表面积: 102.34 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: 5
• 质子供体: 3
• Log P: 0.05
• LOG S: -2.74
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 4