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

• ChemBase编号: 358116
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(nc3)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C14H18N4O4S/c1-9-5-16-11(6-15-9)14(20)18-4-3-17(10(2)19)12-7-23(21,22)8-13(12)18/h5-6,12-13H,3-4,7-8H2,1-2H3/t12-,13+/m1/s1
• InChIKey: MGJZBEKRQCUDGI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-(5-methylpyrazine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-(5-methylpyrazine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[(5-methyl-2-pyrazinyl)carbonyl]octahydrothieno[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): -2.7929828
• LogD (pH = 7.4): -2.7929814
• Log P: -2.7929811
• 摩尔折射率: 80.099 cm^3
• 极化性: 31.965849 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.01
• LOG S: -1.26
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 1