4-{[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 527443
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc([nH]c1)C#N)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c[nH]c(c1)C#N
• InChI: InChI=1S/C14H20N4O2S/c1-2-17-3-4-18(8-11-5-12(6-15)16-7-11)14-10-21(19,20)9-13(14)17/h5,7,13-14,16H,2-4,8-10H2,1H3/t13-,14+/m1/s1
• InChIKey: CPXZQKLRNQJKBU-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.533563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0937996
• LogD (pH = 7.4): -0.27749878
• Log P: -0.24555752
• 摩尔折射率: 80.6995 cm^3
• 极化性: 32.229645 Å^3
• 极化表面积: 80.2 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: 1
• Log P: -0.21
• LOG S: -0.53
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3