3-(2,5-dimethoxyphenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidine

• ChemBase编号: 722763
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1nc(n2c1cccc2)C)OC
• InChI: InChI=1S/C21H25N3O2/c1-15-22-19(20-6-4-5-10-24(15)20)14-23-11-9-16(13-23)18-12-17(25-2)7-8-21(18)26-3/h4-8,10,12,16H,9,11,13-14H2,1-3H3
• InChIKey: AZBZFONMMUDVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidine
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidine
• 别名: 1-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-3-methylimidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2495019
• LogD (pH = 7.4): 1.207327
• Log P: 2.1465707
• 摩尔折射率: 103.8319 cm^3
• 极化性: 40.2855 Å^3
• 极化表面积: 39.0 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.95
• 极化表面积: 39.0 Å^2
• 可自由旋转的化学键: 5