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

• ChemBase编号: 541212
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3nccnc3)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cnccn1
• InChI: InChI=1S/C16H23N5O4S/c1-19(2)16(23)9-20-5-6-21(14-11-26(24,25)10-13(14)20)15(22)7-12-8-17-3-4-18-12/h3-4,8,13-14H,5-7,9-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: GJQZQBZUUYVWPW-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.0609179
• LogD (pH = 7.4): -3.052792
• Log P: -3.0526876
• 摩尔折射率: 92.9879 cm^3
• 极化性: 37.409412 Å^3
• 极化表面积: 103.78 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: 7
• 质子供体: 0
• Log P: -2.08
• LOG S: -1.51
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 4