2-[(4aR,7aS)-4-(3-cyclopentylpropyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 617227
• 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]2[C@H](C1)N(CCN2CC(=O)N(C)C)CCCC1CCCC1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCC1CCCC1
• InChI: InChI=1S/C18H33N3O3S/c1-19(2)18(22)12-21-11-10-20(9-5-8-15-6-3-4-7-15)16-13-25(23,24)14-17(16)21/h15-17H,3-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: WHEAAUIIVLLHEM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-(3-cyclopentylpropyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-(3-cyclopentylpropyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-(3-cyclopentylpropyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47564784
• LogD (pH = 7.4): 0.38072369
• 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.25
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6