methyl (4aR,7aS)-4-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase编号: 331850
• 分子式: C17H24N2O6S
• 平均质量: 384.44726
• 单一同位素质量: 384.1355075
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)OC)CCN([C@H]2C1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)OC)OC
• InChI: InChI=1S/C17H24N2O6S/c1-23-13-4-5-16(24-2)12(8-13)9-18-6-7-19(17(20)25-3)15-11-26(21,22)10-14(15)18/h4-5,8,14-15H,6-7,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: DKQIPQUKHROAKL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4aR,7aS)-4-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: methyl (4aR,7aS)-4-[(2,5-dimethoxyphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: methyl (4aR*,7aS*)-4-(2,5-dimethoxybenzyl)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): 0.051360052
• LogD (pH = 7.4): 0.07222346
• Log P: 0.07249605
• 摩尔折射率: 94.4142 cm^3
• 极化性: 38.174034 Å^3
• 极化表面积: 85.38 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: 7
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.47
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5