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

• ChemBase编号: 677805
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H24N4O3S/c1-2-19(24)22-9-8-21(17-13-27(25,26)14-18(17)22)11-15-10-20-23(12-15)16-6-4-3-5-7-16/h3-7,10,12,17-18H,2,8-9,11,13-14H2,1H3/t17-,18+/m0/s1
• InChIKey: UDUYZHLYCVYRRZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-phenylpyrazol-4-yl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-propionyloctahydrothieno[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): 0.521956
• LogD (pH = 7.4): 0.55447114
• Log P: 0.5549018
• 摩尔折射率: 102.8528 cm^3
• 极化性: 41.27673 Å^3
• 极化表面积: 75.51 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: 0
• Log P: 1.01
• LOG S: -2.9
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4