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

• ChemBase编号: 647353
• 分子式: C17H26N6O3S
• 平均质量: 394.49174
• 单一同位素质量: 394.17870972
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3c(nc[nH]3)C)CCN2Cc2nc(on2)C(C)C)C1
• Canonical SMILES: CC(c1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C17H26N6O3S/c1-11(2)17-20-16(21-26-17)7-23-5-4-22(6-13-12(3)18-10-19-13)14-8-27(24,25)9-15(14)23/h10-11,14-15H,4-9H2,1-3H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: SLASDYXAEWWMCZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9947552
• LogD (pH = 7.4): -0.18058477
• Log P: -0.13294217
• 摩尔折射率: 101.3983 cm^3
• 极化性: 39.637505 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.0
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 5