(3R,4R)-4-amino-1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-3-ol

• ChemBase编号: 708293
• 分子式: C13H20FN5O
• 平均质量: 281.3292032
• 单一同位素质量: 281.16518851
• SMILES: n1c(N2C[C@H]([C@@H](CC2)N)O)ncc(c1N1CCCC1)F
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C13H20FN5O/c14-9-7-16-13(17-12(9)18-4-1-2-5-18)19-6-3-10(15)11(20)8-19/h7,10-11,20H,1-6,8,15H2/t10-,11-/m1/s1
• InChIKey: ZDYWZAWDTFYPDY-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-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): -2.49297
• LogD (pH = 7.4): -1.408399
• Log P: 0.6084492
• 摩尔折射率: 76.0753 cm^3
• 极化性: 27.81407 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: 1.39
• LOG S: -1.43
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2