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

• ChemBase编号: 534731
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1c(nc[nH]1)C)CCCC
• Canonical SMILES: CCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H26N4O2S/c1-3-4-5-18-6-7-19(8-13-12(2)16-11-17-13)15-10-22(20,21)9-14(15)18/h11,14-15H,3-10H2,1-2H3,(H,16,17)/t14-,15+/m0/s1
• InChIKey: DNDRFMZKKMJHBI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.055382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9854815
• LogD (pH = 7.4): -0.31782293
• Log P: -0.20154661
• 摩尔折射率: 86.8904 cm^3
• 极化性: 34.94459 Å^3

Provided by Chembridge

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -0.59