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

• ChemBase编号: 315402
• 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)Cn3nc(cc3)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C15H24N4O3S/c1-3-5-17-7-8-19(14-11-23(21,22)10-13(14)17)15(20)9-18-6-4-12(2)16-18/h4,6,13-14H,3,5,7-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: CCYHVUAEVXCHBK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3-methylpyrazol-1-yl)acetyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): -1.1193918
• LogD (pH = 7.4): -0.8476242
• Log P: -0.84279025
• 摩尔折射率: 97.518 cm^3
• 极化性: 34.663845 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: 0.59
• LOG S: -2.19
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4