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

• ChemBase编号: 677911
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3cc(c(cc3)OC)OC)CCN([C@@H]2C1)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H23N3O5S/c1-18-6-7-19(13-10-25(21,22)9-12(13)18)16(20)17-11-4-5-14(23-2)15(8-11)24-3/h4-5,8,12-13H,6-7,9-10H2,1-3H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: MYNATAGBLGJSQY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-(3,4-dimethoxyphenyl)-4-methyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-(3,4-dimethoxyphenyl)-4-methyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-(3,4-dimethoxyphenyl)-4-methylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.5293045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4673971
• LogD (pH = 7.4): -0.36504376
• Log P: -0.36356923
• 摩尔折射率: 93.3098 cm^3
• 极化性: 36.760433 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 0.32
• LOG S: -3.48
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3