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

• ChemBase编号: 767951
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1c(C)nc2n1cccc2)OC
• InChI: InChI=1S/C21H25N3O2/c1-15-19(24-10-5-4-6-21(24)22-15)14-23-11-9-16(13-23)18-12-17(25-2)7-8-20(18)26-3/h4-8,10,12,16H,9,11,13-14H2,1-3H3
• InChIKey: AUMZRWQXLFSYMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89244425
• LogD (pH = 7.4): 0.9964709
• Log P: 2.3415492
• 摩尔折射率: 103.9821 cm^3
• 极化性: 39.6072 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: 3.03
• LOG S: -3.34
• 极化表面积: 39.0 Å^2
• 可自由旋转的化学键: 5