(1R,5S)-8-{2-methylthieno[3,2-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 782307
• 分子式: C13H16N4S
• 平均质量: 260.35794
• 单一同位素质量: 260.10956753
• SMILES: c1(c2c(nc(n1)C)ccs2)N1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: Cc1nc(N2[C@@H]3CNC[C@H]2CC3)c2c(n1)ccs2
• InChI: InChI=1S/C13H16N4S/c1-8-15-11-4-5-18-12(11)13(16-8)17-9-2-3-10(17)7-14-6-9/h4-5,9-10,14H,2-3,6-7H2,1H3/t9-,10+
• InChIKey: WKEQNWLWHMMLIZ-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-{2-methylthieno[3,2-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-{2-methylthieno[3,2-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane
• 别名: 4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-yl]-2-methylthieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58283603
• LogD (pH = 7.4): 1.0468149
• Log P: 2.5457962
• 摩尔折射率: 72.6937 cm^3
• 极化性: 28.72829 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: 1.49
• LOG S: -2.45
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1