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

• ChemBase编号: 399421
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)c1ccccn1
• InChI: InChI=1S/C17H21N5O3S/c1-12-14(20-11-19-12)8-21-6-7-22(16-10-26(24,25)9-15(16)21)17(23)13-4-2-3-5-18-13/h2-5,11,15-16H,6-10H2,1H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: WXWHOWPITKNDRC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-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-imidazol-4-yl)methyl]-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)methyl]-4-(2-pyridinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.038071
• LogD (pH = 7.4): -1.3211474
• Log P: -1.276199
• 摩尔折射率: 95.4296 cm^3
• 极化性: 37.64075 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.49
• LOG S: -1.98
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3