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

• ChemBase编号: 471003
• 分子式: C11H18N4O4S2
• 平均质量: 334.41502
• 单一同位素质量: 334.07694708
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1ncc[nH]1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ncc[nH]1)S(=O)(=O)C
• InChI: InChI=1S/C11H18N4O4S2/c1-20(16,17)15-5-4-14(6-11-12-2-3-13-11)9-7-21(18,19)8-10(9)15/h2-3,9-10H,4-8H2,1H3,(H,12,13)/t9-,10+/m0/s1
• InChIKey: HNQATDNHUNTTKJ-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.417697
• LogD (pH = 7.4): -2.8070138
• Log P: -2.7817173
• 摩尔折射率: 75.747 cm^3
• 极化性: 31.5915 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: -0.82
• LOG S: -1.24
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2