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

• ChemBase编号: 826613
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3ccncc3)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)Cc1ccncc1
• InChI: InChI=1S/C18H23N5O3S/c1-13-15(21-12-20-13)9-22-6-7-23(17-11-27(25,26)10-16(17)22)18(24)8-14-2-4-19-5-3-14/h2-5,12,16-17H,6-11H2,1H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: FERUSJHACMUJSX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(pyridin-4-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[2-(pyridin-4-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(pyridin-4-ylacetyl)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): -2.559132
• LogD (pH = 7.4): -1.7286298
• Log P: -1.6818839
• 摩尔折射率: 99.853 cm^3
• 极化性: 39.673748 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.09
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4