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

• ChemBase编号: 831800
• 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)c3cnccc3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)c1cccnc1
• InChI: InChI=1S/C16H17N5O3S/c22-15(12-3-1-4-17-9-12)20-7-8-21(16-18-5-2-6-19-16)14-11-25(23,24)10-13(14)20/h1-6,9,13-14H,7-8,10-11H2/t13-,14+/m0/s1
• InChIKey: HNAVYAPKYJINSO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(pyridine-3-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(pyridine-3-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(pyridin-3-ylcarbonyl)-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): -0.6797474
• LogD (pH = 7.4): -0.67311287
• Log P: -0.6730278
• 摩尔折射率: 90.874 cm^3
• 极化性: 35.06828 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: -0.74
• LOG S: -2.5
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 2