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

• ChemBase编号: 560340
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(CC)C)CCN[C@H]2C1
• Canonical SMILES: CCN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C13H21N5O2S/c1-3-17(2)13-15-5-4-12(16-13)18-7-6-14-10-8-21(19,20)9-11(10)18/h4-5,10-11,14H,3,6-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: MYCJWBGTZOZAMI-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[ethyl(methyl)amino]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{2-[ethyl(methyl)amino]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-ethyl-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2609713
• LogD (pH = 7.4): -0.10472463
• Log P: 0.13983727
• 摩尔折射率: 82.2852 cm^3
• 极化性: 31.679039 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -0.72
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3