(4aR,7aS)-1-cyclobutanecarbonyl-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 678044
• 分子式: C18H26N4O4S
• 平均质量: 394.48844
• 单一同位素质量: 394.16747633
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)C(=O)CCc1n(ncc1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1)CCc1ccnn1C
• InChI: InChI=1S/C18H26N4O4S/c1-20-14(7-8-19-20)5-6-17(23)21-9-10-22(18(24)13-3-2-4-13)16-12-27(25,26)11-15(16)21/h7-8,13,15-16H,2-6,9-12H2,1H3/t15-,16+/m0/s1
• InChIKey: RWOLKSUFYGTQOQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[3-(2-methylpyrazol-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[3-(1-methyl-1H-pyrazol-5-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): -1.0339243
• LogD (pH = 7.4): -1.0338057
• Log P: -1.0338043
• 摩尔折射率: 109.7808 cm^3
• 极化性: 39.188446 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: -0.52
• LOG S: -2.94
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4