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

• ChemBase编号: 396454
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3n[nH]c(c3C)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H28N4O3S/c1-4-7-20-8-9-21(16-11-25(23,24)10-15(16)20)17(22)6-5-14-12(2)13(3)18-19-14/h15-16H,4-11H2,1-3H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: AGMKDWCBQGDUEC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21853945
• LogD (pH = 7.4): 0.08768923
• Log P: 0.09339583
• 摩尔折射率: 97.3016 cm^3
• 极化性: 38.25502 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 1.28
• LOG S: -2.98
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5