2-methoxyethyl (4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase编号: 518773
• 分子式: C13H24N2O6S
• 平均质量: 336.40446
• 单一同位素质量: 336.1355075
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)OCCOC)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCOC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCOC
• InChI: InChI=1S/C13H24N2O6S/c1-19-6-5-14-3-4-15(13(16)21-8-7-20-2)12-10-22(17,18)9-11(12)14/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: HJAOVYZFXYVALT-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl (4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl (4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: 2-methoxyethyl (4aS*,7aR*)-4-(2-methoxyethyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5055966
• LogD (pH = 7.4): -1.4316152
• Log P: -1.4305855
• 摩尔折射率: 78.9622 cm^3
• 极化性: 32.36816 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.17
• LOG S: -0.96
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7