(4aS,7aR)-N-ethyl-6,6-dioxo-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 552686
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCC)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C15H22N4O3S/c1-2-17-15(20)19-7-6-18(9-12-4-3-5-16-8-12)13-10-23(21,22)11-14(13)19/h3-5,8,13-14H,2,6-7,9-11H2,1H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: SEUXLOTWMAPHRJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-ethyl-6,6-dioxo-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-ethyl-6,6-dioxo-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-ethyl-4-(3-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.675138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.247358
• LogD (pH = 7.4): -1.2027854
• Log P: -1.2021865
• 摩尔折射率: 86.0293 cm^3
• 极化性: 34.47875 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -1.41
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3