({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[2-(2-fluorophenyl)ethyl]amine

• ChemBase编号: 617308
• 分子式: C23H26ClFN4O2
• 平均质量: 444.9295432
• 单一同位素质量: 444.17283199
• SMILES: c1(nc2n(c1CNCCc1c(F)cccc1)cc(cc2)Cl)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCCc1ccccc1F)cc(cc2)Cl
• InChI: InChI=1S/C23H26ClFN4O2/c1-15-12-28(13-16(2)31-15)23(30)22-20(29-14-18(24)7-8-21(29)27-22)11-26-10-9-17-5-3-4-6-19(17)25/h3-8,14-16,26H,9-13H2,1-2H3/t15-,16+
• InChIKey: QNLWJIPAKHQAQS-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[2-(2-fluorophenyl)ethyl]amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[2-(2-fluorophenyl)ethyl]amine
• 别名: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-2-(2-fluorophenyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44022107
• LogD (pH = 7.4): 2.0878887
• Log P: 3.2962728
• 摩尔折射率: 119.8626 cm^3
• 极化性: 45.27861 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: 3.54
• LOG S: -5.72
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6