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

• ChemBase编号: 776766
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c1-13-9-15(20-19-13)18(23)22-8-7-21(10-14-5-3-2-4-6-14)16-11-26(24,25)12-17(16)22/h2-6,9,16-17H,7-8,10-12H2,1H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: VULOHAUPUAXDDB-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.118295774
• LogD (pH = 7.4): -0.02461683
• Log P: -0.021722833
• 摩尔折射率: 98.6911 cm^3
• 极化性: 38.499 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.96
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3