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

• ChemBase编号: 391093
• 分子式: C23H27ClN4O3
• 平均质量: 442.93848
• 单一同位素质量: 442.17716842
• SMILES: c1(nc2n(c1CNCc1cc(OC)ccc1)cc(cc2)Cl)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1cccc(c1)CNCc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C23H27ClN4O3/c1-15-12-27(13-16(2)31-15)23(29)22-20(28-14-18(24)7-8-21(28)26-22)11-25-10-17-5-4-6-19(9-17)30-3/h4-9,14-16,25H,10-13H2,1-3H3/t15-,16+
• InChIKey: SFKXCWREBLLZKP-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-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36788872
• LogD (pH = 7.4): 2.092557
• Log P: 2.7072382
• 摩尔折射率: 121.3544 cm^3
• 极化性: 46.34838 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.85
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5