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

• ChemBase编号: 703869
• 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(CCN2Cc1ccc(Cn2nccc2)cc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H26N4O2S/c1-2-21-10-11-22(19-15-26(24,25)14-18(19)21)12-16-4-6-17(7-5-16)13-23-9-3-8-20-23/h3-9,18-19H,2,10-15H2,1H3/t18-,19+/m1/s1
• InChIKey: HSEFHIPCCFSKOZ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.023179615
• LogD (pH = 7.4): 1.0008407
• Log P: 1.0507942
• 摩尔折射率: 113.8576 cm^3
• 极化性: 40.829487 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.44
• LOG S: -1.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5