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

• ChemBase编号: 747499
• 分子式: C18H33N3O3S
• 平均质量: 371.53792
• 单一同位素质量: 371.22426293
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CN(C)C)CCN([C@H]2C1)CCC1CCCCC1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC1CCCCC1)C
• InChI: InChI=1S/C18H33N3O3S/c1-19(2)12-18(22)21-11-10-20(9-8-15-6-4-3-5-7-15)16-13-25(23,24)14-17(16)21/h15-17H,3-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: PJYMFXCCPLIIRL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.74403346
• LogD (pH = 7.4): 0.3798001
• Log P: 0.416471
• 摩尔折射率: 99.1036 cm^3
• 极化性: 40.14536 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.69
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5