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

• ChemBase编号: 733653
• 分子式: C17H19N3O3S2
• 平均质量: 377.48106
• 单一同位素质量: 377.08678348
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1sccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccs1)c1ccccn1
• InChI: InChI=1S/C17H19N3O3S2/c21-17(14-5-1-2-6-18-14)20-8-7-19(10-13-4-3-9-24-13)15-11-25(22,23)12-16(15)20/h1-6,9,15-16H,7-8,10-12H2/t15-,16+/m0/s1
• InChIKey: MDLSUYPOUHVGIP-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62757224
• LogD (pH = 7.4): 0.70273364
• Log P: 0.7037811
• 摩尔折射率: 94.8957 cm^3
• 极化性: 37.708862 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.36
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3