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

• ChemBase编号: 735437
• 分子式: C14H25N3O6S
• 平均质量: 363.4298
• 单一同位素质量: 363.14640654
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)OCCOC)C1
• Canonical SMILES: COCCOC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C14H25N3O6S/c1-15(2)8-13(18)16-4-5-17(14(19)23-7-6-22-3)12-10-24(20,21)9-11(12)16/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: BVZFRMBCVVPFHC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: 2-methoxyethyl (4aS*,7aR*)-4-(N,N-dimethylglycyl)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): -2.9611819
• LogD (pH = 7.4): -2.2864
• Log P: -2.2652173
• 摩尔折射率: 85.6189 cm^3
• 极化性: 34.74946 Å^3
• 极化表面积: 96.46 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: 7
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.76
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 6