(3R,4R)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 751639
• 分子式: C13H21FN4O2
• 平均质量: 284.3298432
• 单一同位素质量: 284.16485415
• SMILES: n1c(N2C[C@H]([C@@](CC2)(O)CC)O)ncc(c1N(C)C)F
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C13H21FN4O2/c1-4-13(20)5-6-18(8-10(13)19)12-15-7-9(14)11(16-12)17(2)3/h7,10,19-20H,4-6,8H2,1-3H3/t10-,13-/m1/s1
• InChIKey: OGFMWTTUCMOQCV-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.38165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.982686
• LogD (pH = 7.4): 1.1107063
• Log P: 1.1126326
• 摩尔折射率: 76.039 cm^3
• 极化性: 27.667973 Å^3
• 极化表面积: 72.72 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: 2.69
• LOG S: -3.57
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3