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

• ChemBase编号: 358659
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COCc3nc4c([nH]3)cccc4)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H24N4O4S/c1-2-21-7-8-22(16-12-27(24,25)11-15(16)21)18(23)10-26-9-17-19-13-5-3-4-6-14(13)20-17/h3-6,15-16H,2,7-12H2,1H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: HPUAYVROXCBISY-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.06172 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.186096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9041977
• LogD (pH = 7.4): -0.69252104
• Log P: -0.6893415
• 摩尔折射率: 99.3037 cm^3

Provided by Chembridge

• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.1