(4aS,7aR)-N-(3-cyanophenyl)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 316827
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3cc(C#N)ccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C17H22N4O4S/c1-25-8-7-20-5-6-21(16-12-26(23,24)11-15(16)20)17(22)19-14-4-2-3-13(9-14)10-18/h2-4,9,15-16H,5-8,11-12H2,1H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: GTPHBDSYRHPHEE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-(3-cyanophenyl)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-(3-cyanophenyl)-4-(2-methoxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-(3-cyanophenyl)-4-(2-methoxyethyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.014994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32987776
• LogD (pH = 7.4): -0.2403762
• Log P: -0.23910601
• 摩尔折射率: 97.1485 cm^3
• 极化性: 37.913036 Å^3
• 极化表面积: 102.74 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: 1
• Log P: 0.0
• LOG S: -3.53
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 4