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

• ChemBase编号: 719549
• 分子式: C13H23N3O5S
• 平均质量: 333.40382
• 单一同位素质量: 333.13584185
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)OCC)C1
• Canonical SMILES: CCOC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C13H23N3O5S/c1-4-21-13(18)16-6-5-15(12(17)7-14(2)3)10-8-22(19,20)9-11(10)16/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1
• InChIKey: HYCNKGXPEIPXEM-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: ethyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: ethyl (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): -2.5573983
• LogD (pH = 7.4): -1.8826168
• Log P: -1.8614337
• 摩尔折射率: 79.324 cm^3
• 极化性: 32.178455 Å^3
• 极化表面积: 87.23 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: 0.05
• LOG S: -2.98
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4