(3S,4R)-4-methyl-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidine-3,4-diol

• ChemBase编号: 394180
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)O)c(C(C)C)cncn1
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)c1ncncc1C(C)C
• InChI: InChI=1S/C13H21N3O2/c1-9(2)10-6-14-8-15-12(10)16-5-4-13(3,18)11(17)7-16/h6,8-9,11,17-18H,4-5,7H2,1-3H3/t11-,13+/m0/s1
• InChIKey: XPXNYRJHAUGHJG-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(5-isopropylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(5-isopropylpyrimidin-4-yl)-4-methylpiperidine-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): 0.78180796
• LogD (pH = 7.4): 0.9037676
• Log P: 0.90558755
• 摩尔折射率: 71.1148 cm^3
• 极化性: 26.696701 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.63
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2