(4aR,7aS)-1-ethyl-4-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 790719
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc4nc([nH]c4cc3)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H24N4O3S/c1-3-21-6-7-22(17-11-26(24,25)10-16(17)21)18(23)9-13-4-5-14-15(8-13)20-12(2)19-14/h4-5,8,16-17H,3,6-7,9-11H2,1-2H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: BKXUIJRQZSXUPK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(2-methyl-1H-benzimidazol-5-yl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.677128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.287317
• LogD (pH = 7.4): -0.38851342
• Log P: -0.35545498
• 摩尔折射率: 98.0733 cm^3
• 极化性: 40.273567 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 0.57
• LOG S: -2.43
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3