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

• ChemBase编号: 455364
• 分子式: C16H29N3O5S
• 平均质量: 375.48356
• 单一同位素质量: 375.18279204
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)OCC(C)(C)C)C1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)OCC(C)(C)C)C
• InChI: InChI=1S/C16H29N3O5S/c1-16(2,3)11-24-15(21)19-7-6-18(14(20)8-17(4)5)12-9-25(22,23)10-13(12)19/h12-13H,6-11H2,1-5H3/t12-,13+/m1/s1
• InChIKey: JEAYISJNWKFTFT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: 2,2-dimethylpropyl (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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2919023
• LogD (pH = 7.4): -0.6171206
• Log P: -0.59593767
• 摩尔折射率: 92.7177 cm^3
• 极化性: 37.65486 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.03
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5