(4aS,7aR)-1-(butane-1-sulfonyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 541654
• 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)CCCC)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: CCCCS(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H26N4O4S2/c1-3-4-7-25(22,23)19-6-5-18(8-13-12(2)16-11-17-13)14-9-24(20,21)10-15(14)19/h11,14-15H,3-10H2,1-2H3,(H,16,17)/t14-,15+/m1/s1
• InChIKey: CIEQYHHTDXTTEL-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.08783
• LogD (pH = 7.4): -1.372297
• Log P: -1.3274243
• 摩尔折射率: 94.8864 cm^3
• 极化性: 38.819103 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: 0.36
• LOG S: -1.35
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 5