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

• ChemBase编号: 454140
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)CC2CCCCC2)C1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC1CCCCC1)C
• InChI: InChI=1S/C18H31N3O4S/c1-19(2)11-18(23)21-9-8-20(15-12-26(24,25)13-16(15)21)17(22)10-14-6-4-3-5-7-14/h14-16H,3-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PPXZBHHXEUICDX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-cyclohexylacetyl)-4-[2-(dimethylamino)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-cyclohexylacetyl)-4-[2-(dimethylamino)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(cyclohexylacetyl)-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): -1.231395
• LogD (pH = 7.4): -0.55661213
• Log P: -0.5354291
• 摩尔折射率: 98.7291 cm^3
• 极化性: 39.87027 Å^3
• 极化表面积: 78.0 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: 0.96
• LOG S: -2.83
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4