(4aR,7aS)-1-ethyl-4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 520016
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN(Cc3ccncc3)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C17H26N4O3S/c1-3-20-8-9-21(16-13-25(23,24)12-15(16)20)17(22)11-19(2)10-14-4-6-18-7-5-14/h4-7,15-16H,3,8-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: PBQXSLCRVOLFQT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6300517
• LogD (pH = 7.4): -1.2085884
• Log P: -1.2008185
• 摩尔折射率: 95.8849 cm^3
• 极化性: 38.525963 Å^3
• 极化表面积: 73.82 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: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.96
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5