1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 691875
• 分子式: C11H16N2O3S
• 平均质量: 256.32134
• 单一同位素质量: 256.08816338
• SMILES: N1(C(=O)Cc2scnc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)Cc1cncs1
• InChI: InChI=1S/C11H16N2O3S/c1-11(16)2-3-13(6-9(11)14)10(15)4-8-5-12-7-17-8/h5,7,9,14,16H,2-4,6H2,1H3/t9-,11-/m0/s1
• InChIKey: ZJYNPLYFYYPNFV-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
• 别名: (3S*,4S*)-4-methyl-1-(1,3-thiazol-5-ylacetyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0491061
• LogD (pH = 7.4): -1.049024
• Log P: -1.0490226
• 摩尔折射率: 63.4333 cm^3
• 极化性: 24.662191 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.03
• LOG S: -1.5
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2