[(1R)-1-(4-methoxyphenyl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 372622
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(n2c(n1)cccc2)CN[C@@H](c1ccc(cc1)OC)C)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)[C@H](NCc1c(nc2n1cccc2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H26N4O2/c1-16(17-8-10-18(28-2)11-9-17)23-15-19-21(22(27)25-12-5-6-13-25)24-20-7-3-4-14-26(19)20/h3-4,7-11,14,16,23H,5-6,12-13,15H2,1-2H3/t16-/m1/s1
• InChIKey: XTUKPJFYZJVIGR-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: [(1R)-1-(4-methoxyphenyl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(1R)-1-(4-methoxyphenyl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: (1R)-1-(4-methoxyphenyl)-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1835458
• LogD (pH = 7.4): 1.5512972
• Log P: 2.3109164
• 摩尔折射率: 110.5973 cm^3
• 极化性: 41.91995 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.93
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5