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

• ChemBase编号: 778449
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCN(CC4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H24N6O2S/c1-19-6-8-20(9-7-19)15-17-3-2-14(18-15)21-5-4-16-12-10-24(22,23)11-13(12)21/h2-3,12-13,16H,4-11H2,1H3/t12-,13+/m0/s1
• InChIKey: MLRAWTIBRWJSGJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[2-(4-methylpiperazin-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): -3.7270353
• LogD (pH = 7.4): -0.69524646
• Log P: -0.3698511
• 摩尔折射率: 93.5867 cm^3
• 极化性: 36.156853 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: -0.34
• LOG S: -0.47
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2