(4aS,7aR)-1-(3-acetyl-1H-pyrazole-5-carbonyl)-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 706405
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)C(=O)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C15H20N4O5S/c1-3-14(21)18-4-5-19(13-8-25(23,24)7-12(13)18)15(22)11-6-10(9(2)20)16-17-11/h6,12-13H,3-5,7-8H2,1-2H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: AWLWCBSTNJEHMW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-acetyl-1H-pyrazole-5-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-acetyl-2H-pyrazole-3-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-(5-{[(4aS*,7aR*)-6,6-dioxido-4-propionylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: -2.96
• LOG S: -0.67
• 极化表面积: 120.51 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 7.830436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0086136
• LogD (pH = 7.4): -2.139804
• Log P: -2.006638
• 摩尔折射率: 88.4159 cm^3
• 极化性: 34.43513 Å^3
• 极化表面积: 120.51 Å^2
• 可自由旋转的化学键: 3