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

• ChemBase编号: 384285
• 分子式: C16H21N7O3S
• 平均质量: 391.44804
• 单一同位素质量: 391.14265857
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)CCCn2ncnc2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)CCCn1cncn1
• InChI: InChI=1S/C16H21N7O3S/c24-15(3-1-6-21-12-17-11-20-21)22-7-8-23(16-18-4-2-5-19-16)14-10-27(25,26)9-13(14)22/h2,4-5,11-14H,1,3,6-10H2/t13-,14+/m0/s1
• InChIKey: BMKOQNPIWNEHER-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyrimidin-2-yl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-pyrimidin-2-yl-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.3700019
• LogD (pH = 7.4): -1.3679667
• Log P: -1.3679407
• 摩尔折射率: 109.3912 cm^3
• 极化性: 37.68622 Å^3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.65
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 5