(2R)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}-3-(3,4,5-trifluorophenyl)propanoic acid

• ChemBase编号: 515960
• 分子式: C15H10F3N3O3S
• 平均质量: 369.3184096
• 单一同位素质量: 369.03949686
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@@H](C(=O)O)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: OC(=O)[C@H](NC(=O)c1nc2n(c1)ccs2)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C15H10F3N3O3S/c16-8-3-7(4-9(17)12(8)18)5-10(14(23)24)19-13(22)11-6-21-1-2-25-15(21)20-11/h1-4,6,10H,5H2,(H,19,22)(H,23,24)/t10-/m1/s1
• InChIKey: WNSFAEVACHSLNB-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}-3-(3,4,5-trifluorophenyl)propanoic acid
• IUPAC传统名: (2R)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}-3-(3,4,5-trifluorophenyl)propanoic acid
• 别名: 3,4,5-trifluoro-N-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-D-phenylalanine

理论计算性质

JChem

• Acid pKa: 3.6170745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5012201
• LogD (pH = 7.4): -0.9540475
• Log P: 2.384597
• 摩尔折射率: 92.9622 cm^3
• 极化性: 29.957272 Å^3
• 极化表面积: 83.7 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: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 5