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

• ChemBase编号: 346135
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nnccc3)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)c1cccnn1
• InChI: InChI=1S/C17H19N5O3S/c23-17(14-2-1-5-19-20-14)22-9-8-21(10-13-3-6-18-7-4-13)15-11-26(24,25)12-16(15)22/h1-7,15-16H,8-12H2/t15-,16+/m1/s1
• InChIKey: BCKFVSMFUBVZSF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(pyridazine-3-carbonyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(pyridazine-3-carbonyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-pyridazinylcarbonyl)-4-(4-pyridinylmethyl)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): -1.4529926
• LogD (pH = 7.4): -1.4071593
• Log P: -1.4065425
• 摩尔折射率: 95.7122 cm^3
• 极化性: 37.27588 Å^3
• 极化表面积: 96.36 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: 7
• 质子供体: 0
• Log P: -2.23
• LOG S: -0.03
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 3