(4aS,7aR)-1-(4-methyl-1H-imidazole-5-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 361165
• 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)c3c(nc[nH]3)C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Cc1nc[nH]c1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H18N6O3S/c1-10-13(19-9-18-10)14(22)20-5-6-21(15-16-3-2-4-17-15)12-8-25(23,24)7-11(12)20/h2-4,9,11-12H,5-8H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: LFHUYBYHWYMHGN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methyl-1H-imidazole-5-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methyl-3H-imidazole-4-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 10.910151
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6540931
• LogD (pH = 7.4): -1.5245632
• Log P: -1.5224541
• 摩尔折射率: 90.4547 cm^3
• 极化性: 34.603226 Å^3
• 极化表面积: 112.15 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: 1
• Log P: -0.55
• LOG S: -2.68
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 2