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

• ChemBase编号: 618731
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H22N4O2S/c1-19-8-9-20(17-13-24(22,23)12-16(17)19)11-14-4-2-5-15(10-14)21-7-3-6-18-21/h2-7,10,16-17H,8-9,11-13H2,1H3/t16-,17+/m1/s1
• InChIKey: JUPKGVYAWDWSAZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-{[3-(pyrazol-1-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[3-(1H-pyrazol-1-yl)benzyl]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): -0.28240588
• LogD (pH = 7.4): 0.5900853
• Log P: 0.6274716
• 摩尔折射率: 93.9547 cm^3
• 极化性: 37.901222 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -0.93
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3