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

• ChemBase编号: 529974
• 分子式: C15H26N4O4S2
• 平均质量: 390.52134
• 单一同位素质量: 390.13954733
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C15H26N4O4S2/c1-3-4-5-15-16-8-12(17-15)9-18-6-7-19(24(2,20)21)14-11-25(22,23)10-13(14)18/h8,13-14H,3-7,9-11H2,1-2H3,(H,16,17)/t13-,14+/m0/s1
• InChIKey: ZESXGYDONIUVJA-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1020648
• LogD (pH = 7.4): -1.131795
• Log P: -1.060674
• 摩尔折射率: 94.1674 cm^3
• 极化性: 38.817154 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.08
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 5