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

• ChemBase编号: 675956
• 分子式: C18H21ClN4O2S2
• 平均质量: 424.96794
• 单一同位素质量: 424.07944561
• SMILES: c1(nc2n(c1CNCc1sc(cc1)Cl)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(c1CNCc1ccc(s1)Cl)ccs2
• InChI: InChI=1S/C18H21ClN4O2S2/c1-11-9-22(10-12(2)25-11)17(24)16-14(23-5-6-26-18(23)21-16)8-20-7-13-3-4-15(19)27-13/h3-6,11-12,20H,7-10H2,1-2H3/t11-,12+
• InChIKey: HIAHQHKXMWFCRJ-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2271729
• LogD (pH = 7.4): 2.742381
• Log P: 2.9774883
• 摩尔折射率: 118.517 cm^3
• 极化性: 41.312897 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: 1.9
• LOG S: -5.16
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5