(2S,3R)-3-hydroxy-2-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)butanamide

• ChemBase编号: 523555
• 分子式: C17H15F3N4O3S
• 平均质量: 412.3862096
• 单一同位素质量: 412.08169602
• SMILES: n12c(C(=O)N[C@H](C(=O)N)[C@H](O)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C17H15F3N4O3S/c1-8(25)13(14(21)26)23-15(27)12-7-28-16-22-11(6-24(12)16)9-2-4-10(5-3-9)17(18,19)20/h2-8,13,25H,1H3,(H2,21,26)(H,23,27)/t8-,13+/m1/s1
• InChIKey: YDMGYAMPKFXORA-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)butanamide
• IUPAC传统名: (2S,3R)-3-hydroxy-2-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}formamido)butanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.333612
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3063507
• LogD (pH = 7.4): 1.307942
• Log P: 1.3079624
• 摩尔折射率: 106.4661 cm^3
• 极化性: 36.200153 Å^3
• 极化表面积: 109.72 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: 4
• 质子供体: 3
• Log P: 3.4
• LOG S: -5.11
• 极化表面积: 109.72 Å^2
• 可自由旋转的化学键: 6