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

• ChemBase编号: 782580
• 分子式: C17H19N5O4S
• 平均质量: 389.42886
• 单一同位素质量: 389.11577511
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc[nH]3)C)CCN([C@@H]2C1)C(=O)c1ncccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]cnc1C)c1ccccn1
• InChI: InChI=1S/C17H19N5O4S/c1-11-15(20-10-19-11)17(24)22-7-6-21(13-8-27(25,26)9-14(13)22)16(23)12-4-2-3-5-18-12/h2-5,10,13-14H,6-9H2,1H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: CPKXMLUKYDULIW-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9122305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0496874
• LogD (pH = 7.4): -1.9216936
• Log P: -1.9196033
• 摩尔折射率: 95.7587 cm^3
• 极化性: 37.201225 Å^3
• 极化表面积: 116.33 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: -2.06
• LOG S: -1.59
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 2