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

• ChemBase编号: 517784
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c2c(ncn1)[nH]cc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H20N4O/c26-19-12-25(21-18-7-9-22-20(18)23-13-24-21)10-8-17(19)16-6-5-14-3-1-2-4-15(14)11-16/h1-7,9,11,13,17,19,26H,8,10,12H2,(H,22,23,24)/t17-,19+/m0/s1
• InChIKey: UYTUGTQVNMLXFA-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(naphthalen-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(naphthalen-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.508513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9917948
• LogD (pH = 7.4): 3.2927709
• Log P: 3.482177
• 摩尔折射率: 103.0238 cm^3
• 极化性: 40.37903 Å^3
• 极化表面积: 65.04 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.33
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2