(3S,4S)-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 607933
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](CC1)O)O)c1c(ccs1)C
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C15H20N2O3S/c1-9-4-6-21-14(9)15-16-11(10(2)20-15)7-17-5-3-12(18)13(19)8-17/h4,6,12-13,18-19H,3,5,7-8H2,1-2H3/t12-,13-/m0/s1
• InChIKey: HMWIPHGQGMJSSC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.659076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23812383
• LogD (pH = 7.4): 0.983323
• Log P: 1.0806718
• 摩尔折射率: 91.7917 cm^3
• 极化性: 31.889822 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.33
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3