(4aR,7aS)-1-acetyl-4-[(2-methoxy-3,5-dimethylphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 646081
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1c(c(cc(c1)C)C)OC
• Canonical SMILES: COc1c(cc(cc1C)C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-12-7-13(2)18(24-4)15(8-12)9-19-5-6-20(14(3)21)17-11-25(22,23)10-16(17)19/h7-8,16-17H,5-6,9-11H2,1-4H3/t16-,17+/m0/s1
• InChIKey: HOZDOWZSDZQUAC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[(2-methoxy-3,5-dimethylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[(2-methoxy-3,5-dimethylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-(2-methoxy-3,5-dimethylbenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5403729
• LogD (pH = 7.4): 0.6363473
• Log P: 0.637719
• 摩尔折射率: 96.4098 cm^3
• 极化性: 38.42279 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3