(3S,4R)-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 779937
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(c2cc(no2)C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)c(n(nc1)C)C
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C15H20N4O4/c1-9-10(7-16-18(9)3)12-6-11(17-23-12)14(21)19-5-4-15(2,22)13(20)8-19/h6-7,13,20,22H,4-5,8H2,1-3H3/t13-,15+/m0/s1
• InChIKey: WDEKMBXXIKOFRX-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87546426
• LogD (pH = 7.4): -0.8753781
• Log P: -0.8753766
• 摩尔折射率: 94.5262 cm^3
• 极化性: 32.07847 Å^3
• 极化表面积: 104.62 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: 6
• 质子供体: 2
• Log P: -1.8
• LOG S: -1.31
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 2