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

• ChemBase编号: 557901
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(CC(=O)N2C[C@@H]([C@@](CC2)(O)C)O)c(onc1C)C
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cc1c(C)noc1C
• InChI: InChI=1S/C13H20N2O4/c1-8-10(9(2)19-14-8)6-12(17)15-5-4-13(3,18)11(16)7-15/h11,16,18H,4-7H2,1-3H3/t11-,13+/m0/s1
• InChIKey: XYVQHUCGTYZOJM-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: (3S*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)acetyl]-4-methylpiperidine-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): -1.1448255
• LogD (pH = 7.4): -1.1447788
• Log P: -1.1447779
• 摩尔折射率: 69.624 cm^3
• 极化性: 26.383663 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.07
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2