(4aS,7aR)-1-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 602110
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3n4c(nc3)cccc4)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C18H24N4O3S/c1-2-6-20-8-9-22(16-13-26(24,25)12-15(16)20)18(23)10-14-11-19-17-5-3-4-7-21(14)17/h3-5,7,11,15-16H,2,6,8-10,12-13H2,1H3/t15-,16+/m1/s1
• InChIKey: BPMBLJDNDVSCIY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(imidazo[1,2-a]pyridin-3-ylacetyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• LOG S: -2.7
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.88

JChem

• 摩尔折射率: 99.002 cm^3
• 极化性: 39.023415 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5164049
• LogD (pH = 7.4): -0.5723224
• Log P: -0.5359508