(3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 322849
• 分子式: C12H18FN3O2
• 平均质量: 255.2886232
• 单一同位素质量: 255.13830505
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)O)c(c(ncn1)CC)F
• Canonical SMILES: CCc1ncnc(c1F)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C12H18FN3O2/c1-3-8-10(13)11(15-7-14-8)16-5-4-12(2,18)9(17)6-16/h7,9,17-18H,3-6H2,1-2H3/t9-,12+/m0/s1
• InChIKey: MGYGDMBTJBOFQO-JOYOIKCWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59341997
• LogD (pH = 7.4): 0.6346338
• Log P: 0.6351864
• 摩尔折射率: 66.3588 cm^3
• 极化性: 24.606104 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: 0.96
• LOG S: -1.88
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2