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

• ChemBase编号: 477847
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1[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)C(=O)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C18H24N4O3S/c1-13(2)9-20-7-8-22(16-12-26(24,25)11-15(16)20)18(23)14-10-21-6-4-3-5-17(21)19-14/h3-6,10,13,15-16H,7-9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: PFKNFGITYLBWSQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{imidazo[1,2-a]pyridine-2-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-2-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-2-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): -0.048573427
• LogD (pH = 7.4): 0.3076489
• Log P: 0.31470588
• 摩尔折射率: 99.1727 cm^3
• 极化性: 38.823215 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: 0.66
• LOG S: -2.51
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 3