(4aS,7aR)-1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 708498
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(CC2)CC(C)C)CS(=O)(=O)C3)n2c(nc1)cccc2
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc2n1cccc2)C
• InChI: InChI=1S/C18H24N4O3S/c1-13(2)10-20-7-8-22(16-12-26(24,25)11-15(16)20)18(23)14-9-19-17-5-3-4-6-21(14)17/h3-6,9,13,15-16H,7-8,10-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: NQKHGJAWODQHDC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5826638
• LogD (pH = 7.4): -0.15954725
• Log P: -0.15114333
• 摩尔折射率: 99.4222 cm^3
• 极化性: 38.821415 Å^3
• 极化表面积: 74.99 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: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 3