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

• ChemBase编号: 479818
• 分子式: C14H18N4S
• 平均质量: 274.38452
• 单一同位素质量: 274.1252176
• SMILES: c1(N2C[C@@H]3CN[C@H](C2)CC3)c2c(nc(n1)C)scc2
• Canonical SMILES: Cc1nc2sccc2c(n1)N1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C14H18N4S/c1-9-16-13(12-4-5-19-14(12)17-9)18-7-10-2-3-11(8-18)15-6-10/h4-5,10-11,15H,2-3,6-8H2,1H3/t10-,11-/m0/s1
• InChIKey: IJCBMDDYGXRRSN-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7945226
• LogD (pH = 7.4): 0.4685942
• Log P: 2.5836973
• 摩尔折射率: 77.9583 cm^3
• 极化性: 29.913029 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.7
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1