(4aS,7aR)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 355465
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(nc(nc3C)N)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C16H25N5O3S/c1-4-20-5-6-21(14-9-25(23,24)8-13(14)20)15(22)7-12-10(2)18-16(17)19-11(12)3/h13-14H,4-9H2,1-3H3,(H2,17,18,19)/t13-,14+/m1/s1
• InChIKey: BCFGEUGQBYGSQH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{2-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9232818
• LogD (pH = 7.4): -1.5811621
• Log P: -1.5756879
• 摩尔折射率: 95.2158 cm^3
• 极化性: 37.141773 Å^3
• 极化表面积: 109.49 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.93
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 3