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

• ChemBase编号: 481291
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1n(ccn1)C)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1C
• InChI: InChI=1S/C12H20N4O2S/c1-14-5-6-16(7-12-13-3-4-15(12)2)11-9-19(17,18)8-10(11)14/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1
• InChIKey: HXCMZCLMVHLBPI-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2300503
• LogD (pH = 7.4): -1.3094178
• Log P: -1.2799743
• 摩尔折射率: 72.7715 cm^3
• 极化性: 29.433243 Å^3
• 极化表面积: 58.44 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: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: 0.5
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2