(1R,3R,5S)-3-(4-methoxyphenyl)-8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-8-azabicyclo[3.2.1]octane

• ChemBase编号: 462768
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(N2[C@@H]3C[C@H](C[C@H]2CC3)c2ccc(cc2)OC)c2c(onc2C)ncn1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ncnc2c1c(C)no2
• InChI: InChI=1S/C20H22N4O2/c1-12-18-19(21-11-22-20(18)26-23-12)24-15-5-6-16(24)10-14(9-15)13-3-7-17(25-2)8-4-13/h3-4,7-8,11,14-16H,5-6,9-10H2,1-2H3/t14-,15+,16-
• InChIKey: IMMVKSBPLVRKDA-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-3-(4-methoxyphenyl)-8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-3-(4-methoxyphenyl)-8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-8-azabicyclo[3.2.1]octane
• 别名: 4-[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2699544
• LogD (pH = 7.4): 3.273299
• Log P: 3.273342
• 摩尔折射率: 99.9084 cm^3
• 极化性: 37.756287 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.23
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3