(4aS,7aR)-1-(5-ethylthiophene-3-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 466314
• 分子式: C17H20N4O3S2
• 平均质量: 392.4957
• 单一同位素质量: 392.09768252
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(sc3)CC)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C17H20N4O3S2/c1-2-13-8-12(9-25-13)16(22)20-6-7-21(17-18-4-3-5-19-17)15-11-26(23,24)10-14(15)20/h3-5,8-9,14-15H,2,6-7,10-11H2,1H3/t14-,15+/m0/s1
• InChIKey: QDAHHONVKQWDSZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-ethylthiophene-3-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-ethylthiophene-3-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-ethyl-3-thienyl)carbonyl]-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4137
• LogD (pH = 7.4): 1.4154931
• Log P: 1.415516
• 摩尔折射率: 99.717 cm^3
• 极化性: 38.248585 Å^3
• 极化表面积: 83.47 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: 0
• Log P: 1.54
• LOG S: -3.38
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3