5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine

• ChemBase编号: 617900
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2CC3N(CC2)CCC3)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C22H25N5O3/c1-28-18-7-3-6-17(20(18)29-2)21-24-22(30-25-21)15-8-9-19(23-13-15)27-12-11-26-10-4-5-16(26)14-27/h3,6-9,13,16H,4-5,10-12,14H2,1-2H3
• InChIKey: ISKDFIMWBKCDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}pyridine
• 别名: 2-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.43920532
• LogD (pH = 7.4): 2.1265092
• Log P: 3.6662884
• 摩尔折射率: 135.9597 cm^3
• 极化性: 44.238903 Å^3
• 极化表面积: 76.75 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: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.64
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 3