(3S,4S)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 833900
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(nc(cc(n1)C)C)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Cc1cc(C)nc(n1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H21N3O2/c1-9-6-10(2)15-12(14-9)8-16-5-4-13(3,18)11(17)7-16/h6,11,17-18H,4-5,7-8H2,1-3H3/t11-,13-/m0/s1
• InChIKey: BTYFJALWBQHNST-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9134575
• LogD (pH = 7.4): -0.37526488
• Log P: -0.36145675
• 摩尔折射率: 69.4183 cm^3
• 极化性: 27.000954 Å^3
• 极化表面积: 69.48 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: 0.39
• LOG S: -0.36
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2