(4aS,7aR)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 738046
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c12c(C(=O)N3[C@@H]4[C@@H](CS(=O)(=O)C4)N(CC3)CC)cnn1c(cc(n2)C)C
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C17H23N5O3S/c1-4-20-5-6-21(15-10-26(24,25)9-14(15)20)17(23)13-8-18-22-12(3)7-11(2)19-16(13)22/h7-8,14-15H,4-6,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: NIAPVMQDOUUMQF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-4-ethyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.85771626
• LogD (pH = 7.4): -0.7360787
• Log P: -0.734285
• 摩尔折射率: 108.1275 cm^3
• 极化性: 37.808125 Å^3
• 极化表面积: 87.88 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: 6
• 质子供体: 0
• Log P: -1.51
• LOG S: -1.97
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 2