3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)propanamide

• ChemBase编号: 321346
• 分子式: C22H25FN4O3S
• 平均质量: 444.5223032
• 单一同位素质量: 444.1631399
• SMILES: c12n(cc(n1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)cc(s2)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCc2cn3c(n2)sc(c3)C)CCC(=O)N1
• InChI: InChI=1S/C22H25FN4O3S/c1-14-12-27-13-16(25-21(27)31-14)11-24-19(28)5-7-22(8-6-20(29)26-22)10-15-3-4-17(23)18(9-15)30-2/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,24,28)(H,26,29)
• InChIKey: SDPKNHWFUJUFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.269983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0708578
• LogD (pH = 7.4): 2.0939894
• Log P: 2.0942929
• 摩尔折射率: 126.7239 cm^3
• 极化性: 43.856388 Å^3
• 极化表面积: 84.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.91
• 极化表面积: 84.73 Å^2