(4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(pyrazine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 766425
• 分子式: C14H19N5O4S
• 平均质量: 353.39676
• 单一同位素质量: 353.11577511
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1nccnc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnccn1)N(C)C
• InChI: InChI=1S/C14H19N5O4S/c1-17(2)14(21)19-6-5-18(11-8-24(22,23)9-12(11)19)13(20)10-7-15-3-4-16-10/h3-4,7,11-12H,5-6,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: WQPDXGZOIWRMAS-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -2.01
• LOG S: -1.37
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 83.9776 cm^3
• 极化性: 33.20094 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8105452
• LogD (pH = 7.4): -2.8105447
• Log P: -2.8105447