(4aR,7aS)-1-ethyl-4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 697951
• 分子式: C18H23FN4O2S
• 平均质量: 378.4642232
• 单一同位素质量: 378.15257522
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(n[nH]c1)c1cc(F)ccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O2S/c1-2-22-6-7-23(17-12-26(24,25)11-16(17)22)10-14-9-20-21-18(14)13-4-3-5-15(19)8-13/h3-5,8-9,16-17H,2,6-7,10-12H2,1H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: OTNCRKTYMRFEEJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.416793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39403173
• LogD (pH = 7.4): 1.333438
• Log P: 1.3784227
• 摩尔折射率: 99.0096 cm^3
• 极化性: 40.081978 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.73
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4