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

• ChemBase编号: 406732
• 分子式: C12H21N3O5S
• 平均质量: 319.37724
• 单一同位素质量: 319.12019179
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)OC)C1
• Canonical SMILES: COC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C12H21N3O5S/c1-13(2)6-11(16)14-4-5-15(12(17)20-3)10-8-21(18,19)7-9(10)14/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
• InChIKey: RPGCIJVQZVFFTQ-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: methyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: methyl (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): -2.9142063
• LogD (pH = 7.4): -2.2394247
• Log P: -2.2182417
• 摩尔折射率: 74.5754 cm^3
• 极化性: 30.357048 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.43
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3