(4aS,7aR)-1-(pyridazine-3-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 408836
• 分子式: C17H17N5O4S
• 平均质量: 387.41298
• 单一同位素质量: 387.10012505
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nnccc3)CCN2C(=O)c2ncccc2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnn1)c1ccccn1
• InChI: InChI=1S/C17H17N5O4S/c23-16(12-4-1-2-6-18-12)21-8-9-22(15-11-27(25,26)10-14(15)21)17(24)13-5-3-7-19-20-13/h1-7,14-15H,8-11H2/t14-,15+/m1/s1
• InChIKey: ZMZZBLAGZIXJOG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(pyridazine-3-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(pyridazine-3-carbonyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-pyridazinylcarbonyl)-4-(2-pyridinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.6641133
• LogD (pH = 7.4): -1.6640968
• Log P: -1.6640966
• 摩尔折射率: 95.6693 cm^3
• 极化性: 36.836475 Å^3
• 极化表面积: 113.43 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: 7
• 质子供体: 0
• Log P: -3.13
• LOG S: -0.66
• 极化表面积: 113.43 Å^2
• 可自由旋转的化学键: 2