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

• ChemBase编号: 760364
• 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(CCN2Cc1c(n(nc1)CCC)C)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H26N4O2S/c1-4-5-19-12(2)13(8-16-19)9-18-7-6-17(3)14-10-22(20,21)11-15(14)18/h8,14-15H,4-7,9-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: GYJLDDMKDQCQBA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]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): -0.6151257
• LogD (pH = 7.4): 0.029095262
• Log P: 0.04840484
• 摩尔折射率: 98.9187 cm^3
• 极化性: 34.85561 Å^3
• 极化表面积: 58.44 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: -0.18
• LOG S: -0.42
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4