(4aR,7aS)-1-methyl-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 681637
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1n[nH]c(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C)C
• InChI: InChI=1S/C15H26N4O2S/c1-11(2)6-12-7-13(17-16-12)8-19-5-4-18(3)14-9-22(20,21)10-15(14)19/h7,11,14-15H,4-6,8-10H2,1-3H3,(H,16,17)/t14-,15+/m1/s1
• InChIKey: YQCAEGPPHVCEHX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.354505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10412144
• LogD (pH = 7.4): 0.36987913
• Log P: 0.38098046
• 摩尔折射率: 87.5815 cm^3
• 极化性: 34.935 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.32
• LOG S: -0.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4