(1R,3S,5S)-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 381356
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)c2c(ncn1)[nH]cc2
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C13H16N4O/c18-10-5-8-1-2-9(6-10)17(8)13-11-3-4-14-12(11)15-7-16-13/h3-4,7-10,18H,1-2,5-6H2,(H,14,15,16)/t8-,9+,10+
• InChIKey: DDJUMUBZCBAHNZ-MYJAWHEDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 13.545725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40953824
• LogD (pH = 7.4): 0.8822085
• Log P: 1.0618521
• 摩尔折射率: 69.1092 cm^3
• 极化性: 26.273926 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.61
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 1