3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]propan-1-one

• ChemBase编号: 743521
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H25N3O3/c1-10-14(11(2)19-17(22)18-10)6-7-15(21)20-8-12-4-5-13(9-20)16(12)23-3/h12-13,16H,4-9H2,1-3H3,(H,18,19,22)/t12-,13+,16+
• InChIKey: ACFNPRVFECQDSJ-VIKVFOODSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]propan-1-one
• 别名: 5-{3-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86652315
• LogD (pH = 7.4): 0.8665297
• Log P: 0.8665303
• 摩尔折射率: 86.8625 cm^3
• 极化性: 33.40909 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.41
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4