6-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 451696
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c12c(cnn1cc(cn2)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC)C(=O)O
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-23-14-11-2-3-12(14)9-19(8-11)6-10-4-17-15-13(16(21)22)5-18-20(15)7-10/h4-5,7,11-12,14H,2-3,6,8-9H2,1H3,(H,21,22)/t11-,12+,14+
• InChIKey: MMYITEIKVHVXCK-IMRBUKKESA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.457921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0231895
• LogD (pH = 7.4): -2.062935
• Log P: -2.0222292
• 摩尔折射率: 95.0786 cm^3
• 极化性: 32.106705 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -0.97
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4