(4aR,7aS)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 665960
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)N1[C@@H]2CS(=O)(=O)C[C@@H]2NCC1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C17H27N5O3S/c1-12-9-16(22(20-12)13-5-3-2-4-6-13)19-17(23)21-8-7-18-14-10-26(24,25)11-15(14)21/h9,13-15,18H,2-8,10-11H2,1H3,(H,19,23)/t14-,15+/m0/s1
• InChIKey: FYEHTWMZTAIQKK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.176985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7060495
• LogD (pH = 7.4): -0.0062997714
• Log P: 0.016517134
• 摩尔折射率: 108.8511 cm^3
• 极化性: 38.679245 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 0.9
• LOG S: -2.75
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 2