({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(3-methylphenyl)methyl]amine

• ChemBase编号: 435675
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(nc2n(c1CNCc1cc(ccc1)C)ccs2)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(c1CNCc1cccc(c1)C)ccs2
• InChI: InChI=1S/C21H26N4O2S/c1-14-5-4-6-17(9-14)10-22-11-18-19(23-21-25(18)7-8-28-21)20(26)24-12-15(2)27-16(3)13-24/h4-9,15-16,22H,10-13H2,1-3H3/t15-,16+
• InChIKey: SJMDKOYLOZONCI-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(3-methylphenyl)methyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(3-methylphenyl)methyl]amine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-methylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44397572
• LogD (pH = 7.4): 2.1712708
• Log P: 2.8079875
• 摩尔折射率: 122.7036 cm^3
• 极化性: 42.397533 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: 2.0
• LOG S: -4.86
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5