(4aS,7aR)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 624743
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cn(nc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C18H24N4O3S/c1-20-7-8-21(17-13-26(23,24)12-16(17)20)10-14-9-19-22(11-14)15-5-3-4-6-18(15)25-2/h3-6,9,11,16-17H,7-8,10,12-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: PMZPGHKABMOLLH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.12984516
• LogD (pH = 7.4): 0.45380303
• Log P: 0.46980035
• 摩尔折射率: 100.4179 cm^3
• 极化性: 40.428665 Å^3
• 极化表面积: 67.67 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: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.45
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4