(4aR,7aS)-1-propanoyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 720335
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H22N4O4S/c1-2-17(22)21-8-7-20(14-10-26(23,24)11-15(14)21)9-12-3-4-16(25-12)13-5-6-18-19-13/h3-6,14-15H,2,7-11H2,1H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: RSEYAUGBMSKCIB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propanoyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propanoyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-propionyl-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.20727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28999436
• LogD (pH = 7.4): -0.21446308
• Log P: -0.21340926
• 摩尔折射率: 95.2111 cm^3
• 极化性: 38.863754 Å^3
• 极化表面积: 99.51 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.33
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 4