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

• ChemBase编号: 378705
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccncc3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)c1ccncc1
• InChI: InChI=1S/C16H17N5O3S/c22-15(12-2-6-17-7-3-12)20-8-9-21(16-18-4-1-5-19-16)14-11-25(23,24)10-13(14)20/h1-7,13-14H,8-11H2/t13-,14+/m0/s1
• InChIKey: XYQQRZMCMIZDJU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(pyridine-4-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(pyridine-4-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-isonicotinoyl-4-pyrimidin-2-yloctahydrothieno[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): -0.67760557
• LogD (pH = 7.4): -0.67308563
• Log P: -0.6730278
• 摩尔折射率: 90.874 cm^3
• 极化性: 35.06769 Å^3
• 极化表面积: 96.36 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: -0.83
• LOG S: -2.42
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 2