(4aS,7aR)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(1H-imidazol-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 779956
• 分子式: C17H20N6O3S
• 平均质量: 388.4441
• 单一同位素质量: 388.13175953
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3ncc[nH]3)CCN2Cc2c3c(non3)ccc2)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cccc2c1non2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H20N6O3S/c24-27(25)10-14-15(11-27)23(9-16-18-4-5-19-16)7-6-22(14)8-12-2-1-3-13-17(12)21-26-20-13/h1-5,14-15H,6-11H2,(H,18,19)/t14-,15+/m0/s1
• InChIKey: AGVUXIAMXIFGNA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(1H-imidazol-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(1H-imidazol-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-4-(1H-imidazol-2-ylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• Acid pKa: 12.618167
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4177731
• LogD (pH = 7.4): -0.46394137
• Log P: -0.42915466
• 摩尔折射率: 98.5642 cm^3
• 极化性: 39.9066 Å^3
• 极化表面积: 108.22 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: 8
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.27
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 4