N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 745582
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC[C@@H]1[C@@H](N([C@@H](C1)CO)C)c1c(F)cccc1
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C19H21FN4O2S/c1-23-13(11-25)8-12(17(23)14-4-2-3-5-15(14)20)9-21-18(26)16-10-24-6-7-27-19(24)22-16/h2-7,10,12-13,17,25H,8-9,11H2,1H3,(H,21,26)/t12-,13+,17-/m1/s1
• InChIKey: SVVXTNYYYIRXDD-IIYDPXPESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.19913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78361344
• LogD (pH = 7.4): 0.9741426
• Log P: 1.6344196
• 摩尔折射率: 113.1465 cm^3
• 极化性: 38.444386 Å^3
• 极化表面积: 69.87 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: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.69
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 5