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

• ChemBase编号: 841364
• 分子式: C16H18N4O3S2
• 平均质量: 378.46912
• 单一同位素质量: 378.08203246
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(cc3)C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H18N4O3S2/c1-11-3-4-14(24-11)15(21)19-7-8-20(16-17-5-2-6-18-16)13-10-25(22,23)9-12(13)19/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: MFJXAWVTSHCBEG-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1015708
• LogD (pH = 7.4): 1.1033639
• Log P: 1.1033868
• 摩尔折射率: 94.9771 cm^3
• 极化性: 36.427303 Å^3
• 极化表面积: 83.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.99
• 极化表面积: 83.47 Å^2