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

• ChemBase编号: 318037
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(C#N)ccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)C#N
• InChI: InChI=1S/C16H21N3O2S/c1-2-18-6-7-19(16-12-22(20,21)11-15(16)18)10-14-5-3-4-13(8-14)9-17/h3-5,8,15-16H,2,6-7,10-12H2,1H3/t15-,16+/m1/s1
• InChIKey: XMHAGBOBBNRNLG-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.090076774
• LogD (pH = 7.4): 0.72291386
• Log P: 0.75455725
• 摩尔折射率: 86.0632 cm^3
• 极化性: 34.499176 Å^3
• 极化表面积: 64.41 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: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -1.06
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3