(4aR,7aS)-1-cyclobutanecarbonyl-4-[2-(thiophen-3-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 372178
• 分子式: C17H22N2O4S2
• 平均质量: 382.49758
• 单一同位素质量: 382.10209919
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)C(=O)Cc1cscc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1)Cc1cscc1
• InChI: InChI=1S/C17H22N2O4S2/c20-16(8-12-4-7-24-9-12)18-5-6-19(17(21)13-2-1-3-13)15-11-25(22,23)10-14(15)18/h4,7,9,13-15H,1-3,5-6,8,10-11H2/t14-,15+/m0/s1
• InChIKey: APQLCNRYSSHYJC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[2-(thiophen-3-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[2-(thiophen-3-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3-thienylacetyl)octahydrothieno[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): 0.11011459
• LogD (pH = 7.4): 0.11011532
• Log P: 0.11011533
• 摩尔折射率: 93.3507 cm^3
• 极化性: 37.435337 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.59
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3