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

• ChemBase编号: 632269
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C
• InChI: InChI=1S/C17H24N6O2S/c1-3-22-10-14(13(2)20-22)9-21-7-8-23(17-18-5-4-6-19-17)16-12-26(24,25)11-15(16)21/h4-6,10,15-16H,3,7-9,11-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: HRFCMSPPHUQNHE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.050906144
• LogD (pH = 7.4): 0.103375934
• Log P: 0.10408716
• 摩尔折射率: 110.9453 cm^3
• 极化性: 38.61916 Å^3
• 极化表面积: 84.22 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: 0.86
• LOG S: -1.67
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4