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

• ChemBase编号: 838634
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)COCCCC)C1
• Canonical SMILES: CCCCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H24N4O4S/c1-2-3-9-24-10-15(21)19-7-8-20(16-17-5-4-6-18-16)14-12-25(22,23)11-13(14)19/h4-6,13-14H,2-3,7-12H2,1H3/t13-,14+/m0/s1
• InChIKey: STCBBYHRKSXKHN-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.74
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.16156833
• LogD (pH = 7.4): -0.15977524
• Log P: -0.15975232
• 摩尔折射率: 92.6874 cm^3
• 极化性: 36.496544 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.88
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 6