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

• ChemBase编号: 343401
• 分子式: C23H27FN4O3S
• 平均质量: 458.5488832
• 单一同位素质量: 458.17878996
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCc2cn3c(n2)sc(c3C)C)CCC(=O)N1)F
• InChI: InChI=1S/C23H27FN4O3S/c1-14-15(2)32-22-26-17(13-28(14)22)12-25-20(29)6-8-23(9-7-21(30)27-23)11-16-10-18(31-3)4-5-19(16)24/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,25,29)(H,27,30)
• InChIKey: IPKHRYIGZYYPHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.271666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.248314
• LogD (pH = 7.4): 2.2932494
• Log P: 2.2938542
• 摩尔折射率: 131.8736 cm^3
• 极化性: 45.608456 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.03
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7