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

• ChemBase编号: 427662
• 分子式: C14H18N6O4S2
• 平均质量: 398.46052
• 单一同位素质量: 398.08309509
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1[C@@H]2[C@H](N(c3ncccn3)CC1)CS(=O)(=O)C2
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C14H18N6O4S2/c1-18-7-13(17-10-18)26(23,24)20-6-5-19(14-15-3-2-4-16-14)11-8-25(21,22)9-12(11)20/h2-4,7,10-12H,5-6,8-9H2,1H3/t11-,12+/m1/s1
• InChIKey: PBWXLLXWWAQZNQ-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.0028521
• LogD (pH = 7.4): -1.0003334
• Log P: -1.0003014
• 摩尔折射率: 94.2754 cm^3
• 极化性: 37.114082 Å^3
• 极化表面积: 118.36 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: 7
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.94
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 2