1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,2-bis(prop-2-en-1-yl)pyrrolidine

• ChemBase编号: 691108
• 分子式: C22H22FN3OS
• 平均质量: 395.4929832
• 单一同位素质量: 395.14676156
• SMILES: c1(n2c(nc(c2)c2c(F)cccc2)sc1)C(=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C22H22FN3OS/c1-3-10-22(11-4-2)12-7-13-26(22)20(27)19-15-28-21-24-18(14-25(19)21)16-8-5-6-9-17(16)23/h3-6,8-9,14-15H,1-2,7,10-13H2
• InChIKey: WJCGUKZDSOXZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,2-bis(prop-2-en-1-yl)pyrrolidine
• IUPAC传统名: 1-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,2-bis(prop-2-en-1-yl)pyrrolidine
• 别名: 3-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.614948
• LogD (pH = 7.4): 4.616162
• Log P: 4.616177
• 摩尔折射率: 122.1785 cm^3
• 极化性: 42.622215 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.6
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 6