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

• ChemBase编号: 332697
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCCc3sccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NCCc1cccs1
• InChI: InChI=1S/C15H23N3O3S2/c1-2-17-7-8-18(14-11-23(20,21)10-13(14)17)15(19)16-6-5-12-4-3-9-22-12/h3-4,9,13-14H,2,5-8,10-11H2,1H3,(H,16,19)/t13-,14+/m1/s1
• InChIKey: VTILCHLIGUCNAZ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.89888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.049056277
• LogD (pH = 7.4): 0.21445394
• Log P: 0.21702851
• 摩尔折射率: 89.9415 cm^3
• 极化性: 35.895348 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4