1-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 524287
• 分子式: C13H19NO3S
• 平均质量: 269.35986
• 单一同位素质量: 269.10856447
• SMILES: c1(scc(c1)CN1C[C@@H]([C@](CC1)(O)C)O)C(=O)C
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H19NO3S/c1-9(15)11-5-10(8-18-11)6-14-4-3-13(2,17)12(16)7-14/h5,8,12,16-17H,3-4,6-7H2,1-2H3/t12-,13-/m0/s1
• InChIKey: HHLSJBKGYAXBRI-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.464033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9649892
• LogD (pH = 7.4): 0.20826913
• Log P: 0.29351306
• 摩尔折射率: 71.353 cm^3
• 极化性: 27.689577 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -0.11
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3