(4aR,7aS)-1-methanesulfonyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 674697
• 分子式: C12H20N4O4S2
• 平均质量: 348.4416
• 单一同位素质量: 348.09259714
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C12H20N4O4S2/c1-9-10(14-8-13-9)5-15-3-4-16(21(2,17)18)12-7-22(19,20)6-11(12)15/h8,11-12H,3-7H2,1-2H3,(H,13,14)/t11-,12+/m0/s1
• InChIKey: NYFITXZFZAOBHV-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methanesulfonyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methanesulfonyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5640075
• LogD (pH = 7.4): -2.8483906
• Log P: -2.8035126
• 摩尔折射率: 80.889 cm^3
• 极化性: 33.341778 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.24
• LOG S: -0.98
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2