(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 381719
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)c2c(ncn1)[nH]cc2
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H23N5O2/c22-11-2-6-20(7-3-11)13-4-8-21(9-14(13)23)16-12-1-5-17-15(12)18-10-19-16/h1,5,10-11,13-14,22-23H,2-4,6-9H2,(H,17,18,19)/t13-,14-/m1/s1
• InChIKey: KNLOMTGYWBXLCR-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 13.458384
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.5434065
• LogD (pH = 7.4): -1.6794109
• Log P: -0.12696807
• 摩尔折射率: 88.776 cm^3
• 极化性: 33.952583 Å^3
• 极化表面积: 88.51 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: 5
• 质子供体: 3
• Log P: -0.82
• LOG S: 0.19
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 2