(4aR,7aS)-1-cyclobutanecarbonyl-4-(pyridazine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 409089
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nnccc3)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnn1)C1CCC1
• InChI: InChI=1S/C16H20N4O4S/c21-15(11-3-1-4-11)19-7-8-20(14-10-25(23,24)9-13(14)19)16(22)12-5-2-6-17-18-12/h2,5-6,11,13-14H,1,3-4,7-10H2/t13-,14+/m1/s1
• InChIKey: NVECZWZTMYOIEF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(pyridazine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(pyridazine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3-pyridazinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4620863
• LogD (pH = 7.4): -1.462084
• Log P: -1.462084
• 摩尔折射率: 89.5279 cm^3
• 极化性: 34.98374 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.03
• LOG S: -1.43
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 2