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

• ChemBase编号: 788128
• 分子式: C21H26N4O2S2
• 平均质量: 430.58674
• 单一同位素质量: 430.14971809
• SMILES: c1(nc2n(c1CNCc1cc(SC)ccc1)ccs2)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CSc1cccc(c1)CNCc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H26N4O2S2/c1-14-12-24(13-15(2)27-14)20(26)19-18(25-7-8-29-21(25)23-19)11-22-10-16-5-4-6-17(9-16)28-3/h4-9,14-15,22H,10-13H2,1-3H3/t14-,15+
• InChIKey: QAKLZUOBSAEWTF-GASCZTMLSA-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-(methylsulfanyl)phenyl]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-(methylsulfanyl)phenyl]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-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6702524
• LogD (pH = 7.4): 2.3799834
• Log P: 2.9227834
• 摩尔折射率: 130.4213 cm^3
• 极化性: 45.51899 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: 2.06
• LOG S: -5.08
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5