(3S,4R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 631601
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H19N3O3/c1-8-10(6-14-9(2)15-8)12(18)16-5-4-13(3,19)11(17)7-16/h6,11,17,19H,4-5,7H2,1-3H3/t11-,13+/m0/s1
• InChIKey: UNNPOXLDMVADHB-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2039542
• LogD (pH = 7.4): -1.2037053
• Log P: -1.2037017
• 摩尔折射率: 70.2696 cm^3
• 极化性: 26.532448 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.45
• LOG S: -1.21
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 1