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

• ChemBase编号: 678200
• 分子式: C13H18N4O4S
• 平均质量: 326.37142
• 单一同位素质量: 326.10487608
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n[nH]cc3)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C13H18N4O4S/c1-2-12(18)16-5-6-17(13(19)9-3-4-14-15-9)11-8-22(20,21)7-10(11)16/h3-4,10-11H,2,5-8H2,1H3,(H,14,15)/t10-,11+/m1/s1
• InChIKey: VQJAYZBJHJPTMX-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propanoyl-4-(1H-pyrazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propanoyl-4-(1H-pyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-propionyl-4-(1H-pyrazol-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 10.285287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4842958
• LogD (pH = 7.4): -1.4848478
• Log P: -1.4842868
• 摩尔折射率: 78.1356 cm^3
• 极化性: 30.656797 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.48
• LOG S: -0.77
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2