(4aR,7aS)-1-benzyl-4-[3-(dimethylamino)-2,2-dimethylpropyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 727387
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(CC(CN(C)C)(C)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: CN(CC(CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)(C)C)C
• InChI: InChI=1S/C20H33N3O2S/c1-20(2,15-21(3)4)16-23-11-10-22(12-17-8-6-5-7-9-17)18-13-26(24,25)14-19(18)23/h5-9,18-19H,10-16H2,1-4H3/t18-,19+/m1/s1
• InChIKey: AHELVVMDTBHAGA-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-[3-(dimethylamino)-2,2-dimethylpropyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-[3-(dimethylamino)-2,2-dimethylpropyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N,2,2-tetramethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8034476
• LogD (pH = 7.4): 0.5988418
• Log P: 1.5919325
• 摩尔折射率: 107.2368 cm^3
• 极化性: 43.406322 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 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: -2.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6