(4aR,7aS)-1-{2-[2-(4H-1,2,4-triazol-4-yl)phenoxy]acetyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 794700
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COc3c(n4cnnc4)cccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)COc1ccccc1n1cnnc1
• InChI: InChI=1S/C16H19N5O4S/c22-16(21-6-5-17-12-8-26(23,24)9-14(12)21)7-25-15-4-2-1-3-13(15)20-10-18-19-11-20/h1-4,10-12,14,17H,5-9H2/t12-,14+/m0/s1
• InChIKey: NCWDTKKCIKMQDT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[2-(4H-1,2,4-triazol-4-yl)phenoxy]acetyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-{[2-(4H-1,2,4-triazol-4-yl)phenoxy]acetyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.513985
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7447848
• LogD (pH = 7.4): -2.0423741
• Log P: -2.0193572
• 摩尔折射率: 104.0836 cm^3
• 极化性: 37.471714 Å^3
• 极化表面积: 106.42 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: 7
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.44
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 4