2-[(4aR,7aS)-4-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 428087
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CC(=O)N(C)C)CCN2Cc2cn(c(c2)C#N)C)C1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C17H25N5O3S/c1-19(2)17(23)10-22-5-4-21(15-11-26(24,25)12-16(15)22)9-13-6-14(7-18)20(3)8-13/h6,8,15-16H,4-5,9-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: XLPJRZGHLQTIGT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(5-cyano-1-methylpyrrol-3-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• LogD (pH = 7.4): -1.2634758
• Log P: -1.2602966
• 摩尔折射率: 98.5478 cm^3
• 极化性: 38.911385 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4599187

Provided by Chembridge

• Log P: -1.37
• LOG S: -2.37
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0