(4aS,7aR)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 818655
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)CC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C15H24N4O3S/c1-3-5-17-6-7-19(14-11-23(21,22)10-13(14)17)15(20)12-8-16-18(4-2)9-12/h8-9,13-14H,3-7,10-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: HWJJSJFHZKVPJI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-ethylpyrazole-4-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-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): -0.643899
• LogD (pH = 7.4): -0.44106218
• Log P: -0.43775287
• 摩尔折射率: 98.8467 cm^3
• 极化性: 34.461163 Å^3
• 极化表面积: 75.51 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: -0.33
• LOG S: -2.71
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4