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

• ChemBase编号: 430309
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c12c(sc(c2C)C)ncnc1N1C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H22N4S/c1-10-11(2)21-16-14(10)15(17-9-18-16)20-7-12-4-5-13(8-20)19(3)6-12/h9,12-13H,4-8H2,1-3H3/t12-,13-/m0/s1
• InChIKey: PWIMCGBAXVHRBQ-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45832455
• LogD (pH = 7.4): 2.1243703
• Log P: 3.5722117
• 摩尔折射率: 88.7261 cm^3
• 极化性: 33.507797 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 2.94
• LOG S: -2.91
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 1