(4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 461925
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ncc[nH]1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncc[nH]1
• InChI: InChI=1S/C11H18N4O2S/c1-14-4-5-15(6-11-12-2-3-13-11)10-8-18(16,17)7-9(10)14/h2-3,9-10H,4-8H2,1H3,(H,12,13)/t9-,10+/m1/s1
• InChIKey: ICAHCBIXGLKQBK-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-imidazol-2-ylmethyl)-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.618167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.529222
• LogD (pH = 7.4): -1.5401886
• Log P: -1.5036504
• 摩尔折射率: 67.8748 cm^3
• 极化性: 27.678213 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: -1.14
• LOG S: 0.57
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2