(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(9H-purin-6-yl)piperidin-3-ol

• ChemBase编号: 774923
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c12c(N3C[C@H]([C@H](N4CCC(CC4)O)CC3)O)ncnc1[nH]cn2
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H22N6O2/c22-10-1-4-20(5-2-10)11-3-6-21(7-12(11)23)15-13-14(17-8-16-13)18-9-19-15/h8-12,22-23H,1-7H2,(H,16,17,18,19)/t11-,12-/m1/s1
• InChIKey: MPZZISSUMRSBRE-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(9H-purin-6-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(9H-purin-6-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(9H-purin-6-yl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 9.875652
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.0764127
• LogD (pH = 7.4): -2.319574
• Log P: -1.1922591
• 摩尔折射率: 86.6 cm^3
• 极化性: 33.0922 Å^3
• 极化表面积: 101.4 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: 6
• 质子供体: 3
• Log P: -0.53
• LOG S: -1.37
• 极化表面积: 101.4 Å^2
• 可自由旋转的化学键: 2