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

• ChemBase编号: 623350
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H20N4O2S/c1-18-6-7-19(14-10-22(20,21)9-13(14)18)8-15-16-11-4-2-3-5-12(11)17-15/h2-5,13-14H,6-10H2,1H3,(H,16,17)/t13-,14+/m1/s1
• InChIKey: KFFGHAMBNUCAJQ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6915355
• LogD (pH = 7.4): -0.11239172
• Log P: -0.09892226
• 摩尔折射率: 83.8305 cm^3
• 极化性: 35.141037 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.07
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2