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

• ChemBase编号: 460435
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1c(nc[nH]1)C)CC
• Canonical SMILES: CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C13H22N4O2S/c1-3-16-4-5-17(6-11-10(2)14-9-15-11)13-8-20(18,19)7-12(13)16/h9,12-13H,3-8H2,1-2H3,(H,14,15)/t12-,13+/m0/s1
• InChIKey: NEHZJGSLWCFQRC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-ethyl-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-ethyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-ethyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5326703
• LogD (pH = 7.4): -1.2388678
• Log P: -1.1686376
• 摩尔折射率: 77.7654 cm^3
• 极化性: 31.27196 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: 0.52
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3