2-{[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]sulfonyl}benzonitrile

• ChemBase编号: 827638
• 分子式: C17H23N3O4S2
• 平均质量: 397.51222
• 单一同位素质量: 397.11299823
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(CC1)CC(C)C)CS(=O)(=O)C2)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C17H23N3O4S2/c1-13(2)10-19-7-8-20(16-12-25(21,22)11-15(16)19)26(23,24)17-6-4-3-5-14(17)9-18/h3-6,13,15-16H,7-8,10-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: GCUZCPVGTQDHBI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]sulfonyl}benzonitrile
• IUPAC传统名: 2-[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-ylsulfonyl]benzonitrile
• 别名: 2-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]sulfonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.64848924
• LogD (pH = 7.4): 0.7525369
• Log P: 0.75403863
• 摩尔折射率: 98.4674 cm^3
• 极化性: 40.15224 Å^3
• 极化表面积: 98.55 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.28
• 极化表面积: 98.55 Å^2
• 可自由旋转的化学键: 3