(4aR,7aS)-1-ethyl-4-(pent-2-yn-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 388181
• 分子式: C13H22N2O2S
• 平均质量: 270.39098
• 单一同位素质量: 270.14019895
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC#CCC)CC
• Canonical SMILES: CCC#CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC
• InChI: InChI=1S/C13H22N2O2S/c1-3-5-6-7-15-9-8-14(4-2)12-10-18(16,17)11-13(12)15/h12-13H,3-4,7-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: NAFARCBYHVEKOY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(pent-2-yn-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(pent-2-yn-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-pent-2-yn-1-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18300164
• LogD (pH = 7.4): 0.6496246
• Log P: 0.68306977
• 摩尔折射率: 73.411 cm^3
• 极化性: 29.349394 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -0.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4