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

• ChemBase编号: 424917
• 分子式: C18H26FN3O3S
• 平均质量: 383.4807432
• 单一同位素质量: 383.16789093
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3c(F)cccc3)CCN([C@@H]2C1)CCCCC
• Canonical SMILES: CCCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C18H26FN3O3S/c1-2-3-6-9-21-10-11-22(17-13-26(24,25)12-16(17)21)18(23)20-15-8-5-4-7-14(15)19/h4-5,7-8,16-17H,2-3,6,9-13H2,1H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: LRQHCVVKDXDOFD-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.398648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4571822
• LogD (pH = 7.4): 1.8545291
• Log P: 1.8629429
• 摩尔折射率: 99.0744 cm^3
• 极化性: 38.72324 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.91
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5