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

• ChemBase编号: 426247
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3cc(C#N)ccc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-13(2)10-21-6-7-22(17-12-26(24,25)11-16(17)21)18(23)20-15-5-3-4-14(8-15)9-19/h3-5,8,13,16-17H,6-7,10-12H2,1-2H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: ACBSELMBKXDBKD-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-(3-cyanophenyl)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-(3-cyanophenyl)-4-(2-methylpropyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-(3-cyanophenyl)-4-isobutylhexahydrothieno[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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5873728
• LogD (pH = 7.4): 1.0418139
• Log P: 1.0521727
• 摩尔折射率: 99.8492 cm^3
• 极化性: 39.02169 Å^3
• 极化表面积: 93.51 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: 1.67
• LOG S: -3.64
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 3