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

• ChemBase编号: 552420
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c12c(sc(c2C)C)ncnc1N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H26N4OS/c1-12-13(2)24-18-16(12)17(19-11-20-18)22-9-14-4-5-15(10-22)21(8-14)6-7-23-3/h11,14-15H,4-10H2,1-3H3/t14-,15-/m1/s1
• InChIKey: CCIQXBOFDPBWOR-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45995414
• LogD (pH = 7.4): 2.1528077
• Log P: 3.5252361
• 摩尔折射率: 99.7696 cm^3
• 极化性: 37.885593 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: 2.69
• LOG S: -3.02
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4