(1R,5R)-6-(2-methoxyethyl)-3-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 827800
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c12c(N3C[C@@H]4N(C[C@H](C3)CC4)CCOC)ncnc2c(cs1)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H24N4OS/c1-12-10-23-16-15(12)18-11-19-17(16)21-8-13-3-4-14(9-21)20(7-13)5-6-22-2/h10-11,13-14H,3-9H2,1-2H3/t13-,14-/m1/s1
• InChIKey: JUKCDJIUTXAVFW-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 4-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-7-methylthieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0083845565
• LogD (pH = 7.4): 1.7378304
• Log P: 2.8977635
• 摩尔折射率: 94.3887 cm^3
• 极化性: 36.78369 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4