methyl (2S,4S)-4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-amido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 830540
• 分子式: C19H19FN4O3S
• 平均质量: 402.4425632
• 单一同位素质量: 402.11618971
• SMILES: n12c(C(=O)N[C@H]3C[C@H](N(C3)C)C(=O)OC)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C19H19FN4O3S/c1-23-8-13(7-15(23)18(26)27-2)21-17(25)16-10-28-19-22-14(9-24(16)19)11-4-3-5-12(20)6-11/h3-6,9-10,13,15H,7-8H2,1-2H3,(H,21,25)/t13-,15-/m0/s1
• InChIKey: YPGIWVIKFSUPON-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-amido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-amido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-({[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}amino)-1-methyl-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.103179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3856791
• LogD (pH = 7.4): 1.758456
• Log P: 1.7660259
• 摩尔折射率: 113.5303 cm^3
• 极化性: 39.938526 Å^3
• 极化表面积: 75.94 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: 2.56
• LOG S: -4.32
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5