(3S,4R)-4-methyl-1-(5-propylpyrimidin-4-yl)piperidine-3,4-diol

• ChemBase编号: 733863
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: N1(c2ncncc2CCC)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CCCc1cncnc1N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H21N3O2/c1-3-4-10-7-14-9-15-12(10)16-6-5-13(2,18)11(17)8-16/h7,9,11,17-18H,3-6,8H2,1-2H3/t11-,13+/m0/s1
• InChIKey: OVJDFWQZLYRDIO-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-(5-propylpyrimidin-4-yl)piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-(5-propylpyrimidin-4-yl)piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-(5-propylpyrimidin-4-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.468178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9305953
• LogD (pH = 7.4): 1.061166
• Log P: 1.0631372
• 摩尔折射率: 71.1672 cm^3
• 极化性: 26.697237 Å^3
• 极化表面积: 69.48 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: 0.88
• LOG S: -1.78
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3