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

• ChemBase编号: 688265
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Nc3cc(C#N)ccc3)CCN2C(=O)CC)C1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C17H20N4O4S/c1-2-16(22)20-6-7-21(15-11-26(24,25)10-14(15)20)17(23)19-13-5-3-4-12(8-13)9-18/h3-5,8,14-15H,2,6-7,10-11H2,1H3,(H,19,23)/t14-,15+/m1/s1
• InChIKey: YMXCXMLERRCMQY-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0148325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2647005
• LogD (pH = 7.4): -0.26470134
• Log P: -0.26470032
• 摩尔折射率: 95.0031 cm^3
• 极化性: 36.93096 Å^3
• 极化表面积: 110.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.69
• 极化表面积: 110.58 Å^2
• 可自由旋转的化学键: 2