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

• ChemBase编号: 355591
• 分子式: C12H19N5O2S
• 平均质量: 297.37656
• 单一同位素质量: 297.12594587
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(C)C)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C12H19N5O2S/c1-16(2)12-14-4-3-11(15-12)17-6-5-13-9-7-20(18,19)8-10(9)17/h3-4,9-10,13H,5-8H2,1-2H3/t9-,10+/m0/s1
• InChIKey: RDNJVRFNYNHFLU-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(dimethylamino)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(dimethylamino)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylpyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -0.16
• 极化表面积: 78.43 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.630196
• LogD (pH = 7.4): -0.47209108
• Log P: -0.21697068
• 摩尔折射率: 77.5366 cm^3
• 极化性: 29.848078 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2