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

• ChemBase编号: 387966
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(nc3)C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H18N6O3S/c1-11-7-20-12(8-19-11)15(23)21-5-6-22(16-17-3-2-4-18-16)14-10-26(24,25)9-13(14)21/h2-4,7-8,13-14H,5-6,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: URVNIOHMEWUDFX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-methylpyrazine-2-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methylpyrazine-2-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methylpyrazin-2-yl)carbonyl]-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): -1.3752972
• LogD (pH = 7.4): -1.3735026
• Log P: -1.3734797
• 摩尔折射率: 92.9366 cm^3
• 极化性: 35.98361 Å^3
• 极化表面积: 109.25 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: -0.67
• LOG S: -2.67
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 2