3-(2,5-dimethoxyphenyl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidine

• ChemBase编号: 863078
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1cn2c(n1)ccc(c2)C)OC
• InChI: InChI=1S/C21H23N3O3/c1-14-4-7-20-22-18(13-24(20)11-14)21(25)23-9-8-15(12-23)17-10-16(26-2)5-6-19(17)27-3/h4-7,10-11,13,15H,8-9,12H2,1-3H3
• InChIKey: NQGTXFLCYSOQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidine
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidine
• 别名: 2-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-6-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): 2.5371354
• LogD (pH = 7.4): 2.5459318
• Log P: 2.5460453
• 摩尔折射率: 104.5114 cm^3
• 极化性: 39.158188 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.88
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4