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

• ChemBase编号: 403358
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H18N6O3S/c1-19-8-11(7-18-19)14(22)20-5-6-21(15-16-3-2-4-17-15)13-10-25(23,24)9-12(13)20/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: KKDQYOJVSVWVFX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methylpyrazole-4-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-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): -1.029325
• LogD (pH = 7.4): -1.0275184
• Log P: -1.0274953
• 摩尔折射率: 101.9343 cm^3
• 极化性: 34.592163 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.2
• LOG S: -2.13
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 2