2-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 772139
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC(=O)NCc1occc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C15H23N3O4S/c1-2-17-5-6-18(14-11-23(20,21)10-13(14)17)9-15(19)16-8-12-4-3-7-22-12/h3-4,7,13-14H,2,5-6,8-11H2,1H3,(H,16,19)/t13-,14+/m1/s1
• InChIKey: OHVVPTDERZGJLW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(4aS,7aR)-4-ethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
• 别名: 2-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.998659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6106586
• LogD (pH = 7.4): -1.1569086
• Log P: -1.1465756
• 摩尔折射率: 85.536 cm^3
• 极化性: 34.490467 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.91
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5