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

• ChemBase编号: 682657
• 分子式: C13H24N2O5S
• 平均质量: 320.40506
• 单一同位素质量: 320.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COCCOC)CCN([C@@H]2C1)CC
• Canonical SMILES: COCCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC
• InChI: InChI=1S/C13H24N2O5S/c1-3-14-4-5-15(13(16)8-20-7-6-19-2)12-10-21(17,18)9-11(12)14/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: UJNHNVBCTNVZER-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.749607
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9635078
• LogD (pH = 7.4): -1.8223469
• Log P: -1.8202147
• 摩尔折射率: 77.4971 cm^3
• 极化性: 31.622456 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.24
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6