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

• ChemBase编号: 554044
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)C)cc(c1)OC
• InChI: InChI=1S/C17H24N2O5S/c1-12(20)19-5-4-18(16-10-25(21,22)11-17(16)19)9-13-6-14(23-2)8-15(7-13)24-3/h6-8,16-17H,4-5,9-11H2,1-3H3/t16-,17+/m0/s1
• InChIKey: SSKSXILDZGYATK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[(3,5-dimethoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[(3,5-dimethoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-(3,5-dimethoxybenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 极化性: 37.443592 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.58872396
• LogD (pH = 7.4): -0.5473489
• Log P: -0.54679507
• 摩尔折射率: 92.7906 cm^3

Provided by Chembridge

• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.44