(2S)-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 362697
• 分子式: C18H17FN4O3S
• 平均质量: 388.4159832
• 单一同位素质量: 388.10053964
• SMILES: c1(n2c(nc(c2)c2cc(c(cc2)OC)F)sc1)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C18H17FN4O3S/c1-26-15-5-4-10(7-11(15)19)12-8-23-14(9-27-18(23)21-12)17(25)22-6-2-3-13(22)16(20)24/h4-5,7-9,13H,2-3,6H2,1H3,(H2,20,24)/t13-/m0/s1
• InChIKey: AFNUZHMBLMZQPB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: 1-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.298593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3165768
• LogD (pH = 7.4): 1.3181254
• Log P: 1.3181452
• 摩尔折射率: 108.8986 cm^3
• 极化性: 37.717796 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.15
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3