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

• ChemBase编号: 710402
• 分子式: C11H20N2O5S
• 平均质量: 292.3519
• 单一同位素质量: 292.10929275
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)OC)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)OC
• InChI: InChI=1S/C11H20N2O5S/c1-17-6-5-12-3-4-13(11(14)18-2)10-8-19(15,16)7-9(10)12/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1
• InChIKey: NIPZNVUPWMEMPU-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: methyl (4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: methyl (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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4586211
• LogD (pH = 7.4): -1.3846396
• Log P: -1.38361
• 摩尔折射率: 67.9187 cm^3
• 极化性: 27.975563 Å^3
• 极化表面积: 76.15 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: -1.18
• LOG S: -0.63
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4