3-{[(4aS,7aR)-6,6-dioxo-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 483389
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(C#N)ccc3)CCN2Cc2cnccc2)C1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O2S/c21-10-16-3-1-4-17(9-16)12-23-7-8-24(13-18-5-2-6-22-11-18)20-15-27(25,26)14-19(20)23/h1-6,9,11,19-20H,7-8,12-15H2/t19-,20+/m0/s1
• InChIKey: IXRRGBGSFYXEII-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4aS,7aR)-6,6-dioxo-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(4aS,7aR)-6,6-dioxo-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• 别名: 3-{[(4aS*,7aR*)-6,6-dioxido-4-(3-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4570675
• LogD (pH = 7.4): 0.89485514
• Log P: 0.90454996
• 摩尔折射率: 103.7703 cm^3
• 极化性: 41.348682 Å^3
• 极化表面积: 77.3 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: 6
• 质子供体: 0
• Log P: -0.11
• LOG S: 0.15
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 4