(4aR,7aS)-1-ethyl-4-[2-(morpholin-4-yl)ethyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 754280
• 分子式: C14H27N3O3S
• 平均质量: 317.44748
• 单一同位素质量: 317.17731274
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCN1CCOCC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCN1CCOCC1
• InChI: InChI=1S/C14H27N3O3S/c1-2-16-5-6-17(4-3-15-7-9-20-10-8-15)14-12-21(18,19)11-13(14)16/h13-14H,2-12H2,1H3/t13-,14+/m1/s1
• InChIKey: XJYUWAICJCAXMK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[2-(morpholin-4-yl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[2-(morpholin-4-yl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-(2-morpholin-4-ylethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.213101
• LogD (pH = 7.4): -1.0920128
• Log P: -1.0258679
• 摩尔折射率: 82.8226 cm^3
• 极化性: 33.795597 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.96
• LOG S: 0.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4