[(2S)-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 441501
• 分子式: C18H16F3N3O2S
• 平均质量: 395.3987496
• 单一同位素质量: 395.09153243
• SMILES: c1(n2c(nc(c2)c2ccc(C(F)(F)F)cc2)sc1)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O2S/c19-18(20,21)12-5-3-11(4-6-12)14-8-24-15(10-27-17(24)22-14)16(26)23-7-1-2-13(23)9-25/h3-6,8,10,13,25H,1-2,7,9H2/t13-/m0/s1
• InChIKey: BRDBADNEHZQKTM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-2-yl]methanol
• 别名: [(2S)-1-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.093811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6960402
• LogD (pH = 7.4): 2.6976109
• Log P: 2.697631
• 摩尔折射率: 106.5031 cm^3
• 极化性: 35.985416 Å^3
• 极化表面积: 57.84 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.89
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3