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

• ChemBase编号: 464364
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(n4nccc4)cccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C17H20N4O3S/c1-19-9-10-20(16-12-25(23,24)11-15(16)19)17(22)13-5-2-3-6-14(13)21-8-4-7-18-21/h2-8,15-16H,9-12H2,1H3/t15-,16+/m1/s1
• InChIKey: DKTWFWAFPGFLKJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[2-(1H-pyrazol-1-yl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[2-(pyrazol-1-yl)benzoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[2-(1H-pyrazol-1-yl)benzoyl]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): -0.12532462
• LogD (pH = 7.4): -0.017495992
• Log P: -0.015932728
• 摩尔折射率: 94.2838 cm^3
• 极化性: 37.396893 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.15
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2