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

• ChemBase编号: 638848
• 分子式: C23H28ClN5O2
• 平均质量: 441.95372
• 单一同位素质量: 441.19315284
• SMILES: c1(nc2n(c1CNCCCc1cnccc1)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(c1CNCCCc1cccnc1)cc(cc2)Cl
• InChI: InChI=1S/C23H28ClN5O2/c1-16-13-28(14-17(2)31-16)23(30)22-20(29-15-19(24)7-8-21(29)27-22)12-26-10-4-6-18-5-3-9-25-11-18/h3,5,7-9,11,15-17,26H,4,6,10,12-14H2,1-2H3/t16-,17+
• InChIKey: NSGIFELWUGIAHX-CALCHBBNSA-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-(pyridin-3-yl)propyl]amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[3-(pyridin-3-yl)propyl]amine
• 别名: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-3-(3-pyridinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84621364
• LogD (pH = 7.4): 0.9551229
• Log P: 2.380467
• 摩尔折射率: 122.0903 cm^3
• 极化性: 46.537994 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.15
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7