(4aS,7aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 826602
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H22N6O2S/c1-2-21-10-13(8-19-21)9-20-6-7-22(16-17-4-3-5-18-16)15-12-25(23,24)11-14(15)20/h3-5,8,10,14-15H,2,6-7,9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: SNXSKNKAOJAGSL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.060331363
• LogD (pH = 7.4): -0.027714947
• Log P: -0.02728301
• 摩尔折射率: 106.3538 cm^3
• 极化性: 36.863556 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.18
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4