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

• ChemBase编号: 628343
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cn(nc1C)c1ccccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-3-21-9-10-22(19-14-26(24,25)13-18(19)21)11-16-12-23(20-15(16)2)17-7-5-4-6-8-17/h4-8,12,18-19H,3,9-11,13-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: XIWHSFVYTJEUNC-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.98
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.309494
• LogD (pH = 7.4): 1.0870489
• Log P: 1.1156497
• 摩尔折射率: 103.2948 cm^3
• 极化性: 41.505024 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5