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

• ChemBase编号: 352525
• 分子式: C17H28N6O2S
• 平均质量: 380.50822
• 单一同位素质量: 380.19944517
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CC(N(CC4)C)(C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN1CCN(CC1(C)C)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H28N6O2S/c1-17(2)12-22(9-8-21(17)3)16-19-5-4-15(20-16)23-7-6-18-13-10-26(24,25)11-14(13)23/h4-5,13-14,18H,6-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: SVUJCFALZFGVRE-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.5431035
• LogD (pH = 7.4): -0.30731133
• Log P: 0.32730058
• 摩尔折射率: 102.6437 cm^3
• 极化性: 39.824974 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.55
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2