(4aS,7aR)-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 607641
• 分子式: C17H26N6O3S
• 平均质量: 394.49174
• 单一同位素质量: 394.17870972
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1[C@@H]2[C@H](N(CC1)CC(C)C)CS(=O)(=O)C2
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(O)n2c(n1)nc(n2)C)C
• InChI: InChI=1S/C17H26N6O3S/c1-11(2)7-21-4-5-22(15-10-27(25,26)9-14(15)21)8-13-6-16(24)23-17(19-13)18-12(3)20-23/h6,11,14-15,24H,4-5,7-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: YLVIVSSDBBABHG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 7.600739
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.5303312
• LogD (pH = 7.4): 0.32997224
• Log P: 0.36542287
• 摩尔折射率: 112.2205 cm^3
• 极化性: 39.97946 Å^3
• 极化表面积: 103.93 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: -0.53
• LOG S: -0.61
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 4