(4aS,7aR)-4-ethyl-N-(5-fluoro-2-methylphenyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 493179
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3cc(ccc3C)F)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C16H22FN3O3S/c1-3-19-6-7-20(15-10-24(22,23)9-14(15)19)16(21)18-13-8-12(17)5-4-11(13)2/h4-5,8,14-15H,3,6-7,9-10H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: BESPXXJRAYBMIW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-ethyl-N-(5-fluoro-2-methylphenyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-4-ethyl-N-(5-fluoro-2-methylphenyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-4-ethyl-N-(5-fluoro-2-methylphenyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.941448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8026159
• LogD (pH = 7.4): 0.9622365
• Log P: 0.9647046
• 摩尔折射率: 90.3896 cm^3
• 极化性: 34.99051 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.11
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2