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

• ChemBase编号: 654806
• 分子式: C23H26ClFN4O2
• 平均质量: 444.9295432
• 单一同位素质量: 444.17283199
• SMILES: c1(nc2n(c1CNCc1cc(c(cc1)C)F)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(c1CNCc1ccc(c(c1)F)C)cc(cc2)Cl
• InChI: InChI=1S/C23H26ClFN4O2/c1-14-4-5-17(8-19(14)25)9-26-10-20-22(27-21-7-6-18(24)13-29(20)21)23(30)28-11-15(2)31-16(3)12-28/h4-8,13,15-16,26H,9-12H2,1-3H3/t15-,16+
• InChIKey: SQGOLGHVJYXPEI-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)[(3-fluoro-4-methylphenyl)methyl]amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[(3-fluoro-4-methylphenyl)methyl]amine
• 别名: 1-(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)-N-(3-fluoro-4-methylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.224247
• LogD (pH = 7.4): 2.9425247
• Log P: 3.5210328
• 摩尔折射率: 120.1488 cm^3
• 极化性: 45.275673 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.65
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5