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

• ChemBase编号: 401700
• 分子式: C19H25FN4O2S
• 平均质量: 392.4908032
• 单一同位素质量: 392.16822528
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(n[nH]c1)c1ccc(cc1)F)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O2S/c1-2-7-23-8-9-24(18-13-27(25,26)12-17(18)23)11-15-10-21-22-19(15)14-3-5-16(20)6-4-14/h3-6,10,17-18H,2,7-9,11-13H2,1H3,(H,21,22)/t17-,18+/m1/s1
• InChIKey: LIUKXQBBGAOHET-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7076565
• LogD (pH = 7.4): 1.8273448
• Log P: 1.9009451
• 摩尔折射率: 103.5336 cm^3
• 极化性: 41.917595 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.21
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5