(4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 640621
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)CCn1nccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)CCn1cccn1
• InChI: InChI=1S/C16H24N4O4S/c1-12(2)16(22)20-9-8-19(13-10-25(23,24)11-14(13)20)15(21)4-7-18-6-3-5-17-18/h3,5-6,12-14H,4,7-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: QOUZWWOBGOIRBM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-[3-(pyrazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[3-(1H-pyrazol-1-yl)propanoyl]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): -1.146197
• LogD (pH = 7.4): -1.1460633
• Log P: -1.1460615
• 摩尔折射率: 101.8259 cm^3
• 极化性: 36.322083 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.79
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4