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

• ChemBase编号: 690233
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(NC(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3NCC2)c(cnn1C)c1ccccc1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C17H21N5O3S/c1-21-16(13(9-19-21)12-5-3-2-4-6-12)20-17(23)22-8-7-18-14-10-26(24,25)11-15(14)22/h2-6,9,14-15,18H,7-8,10-11H2,1H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: RJFNBSDJBYHHMG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.055105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9889946
• LogD (pH = 7.4): -0.28970942
• Log P: -0.2668982
• 摩尔折射率: 108.3816 cm^3
• 极化性: 39.329197 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: 0.34
• LOG S: -3.54
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 2