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

• ChemBase编号: 471274
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(n(nc1)CC)C)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1C)CC
• InChI: InChI=1S/C16H28N4O2S/c1-4-6-18-7-8-19(16-12-23(21,22)11-15(16)18)10-14-9-17-20(5-2)13(14)3/h9,15-16H,4-8,10-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: RDXLRQHLNDXKBO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-propyloctahydrothieno[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): -0.63240284
• LogD (pH = 7.4): 0.35404268
• Log P: 0.4052128
• 摩尔折射率: 103.6673 cm^3
• 极化性: 36.69303 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -0.97
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5