(3R,4R)-4-amino-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-ol

• ChemBase编号: 764308
• 分子式: C11H18FN5O
• 平均质量: 255.2919232
• 单一同位素质量: 255.14953844
• SMILES: n1c(N2C[C@H]([C@@H](CC2)N)O)ncc(c1N(C)C)F
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C11H18FN5O/c1-16(2)10-7(12)5-14-11(15-10)17-4-3-8(13)9(18)6-17/h5,8-9,18H,3-4,6,13H2,1-2H3/t8-,9-/m1/s1
• InChIKey: YCJFKQCEHZOYJT-RKDXNWHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219639
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9115252
• LogD (pH = 7.4): -1.814414
• Log P: 0.20265178
• 摩尔折射率: 68.5343 cm^3
• 极化性: 24.872017 Å^3
• 极化表面积: 78.51 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: 1.3
• LOG S: -1.17
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2