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

• ChemBase编号: 539014
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CN(C)C)CCN([C@H]2C1)CC1CCCCC1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC1CCCCC1)C
• InChI: InChI=1S/C17H31N3O3S/c1-18(2)11-17(21)20-9-8-19(10-14-6-4-3-5-7-14)15-12-24(22,23)13-16(15)20/h14-16H,3-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: FTJGBZOPZANXSB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(cyclohexylmethyl)-4-[2-(dimethylamino)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(cyclohexylmethyl)-4-[2-(dimethylamino)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(cyclohexylmethyl)-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): -1.2882179
• LogD (pH = 7.4): 0.0012199857
• Log P: 0.049856085
• 摩尔折射率: 94.4256 cm^3
• 极化性: 38.308346 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.13
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4