(1R,3S,5S)-3-(4-methoxyphenyl)-8-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-azabicyclo[3.2.1]octane

• ChemBase编号: 795237
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2ccc(cc2)OC)c2n(nc1)cccn2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C21H22N4O2/c1-27-18-7-3-14(4-8-18)15-11-16-5-6-17(12-15)25(16)21(26)19-13-23-24-10-2-9-22-20(19)24/h2-4,7-10,13,15-17H,5-6,11-12H2,1H3/t15-,16+,17-
• InChIKey: GVLNEIIGGQETSJ-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-8-azabicyclo[3.2.1]octane
• 别名: 3-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.589811
• LogD (pH = 7.4): 2.5898147
• Log P: 2.5898147
• 摩尔折射率: 112.7756 cm^3
• 极化性: 38.776836 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.39
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3