N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 372762
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c12n(cc(n1)CNC(=O)C1CN(C(=O)C1)CC(C)C)cc(s2)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1cn2c(n1)sc(c2)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-10(2)6-19-8-12(4-14(19)21)15(22)17-5-13-9-20-7-11(3)23-16(20)18-13/h7,9-10,12H,4-6,8H2,1-3H3,(H,17,22)
• InChIKey: WARSUGAWYBFHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9323248
• LogD (pH = 7.4): 0.95526534
• Log P: 0.9555661
• 摩尔折射率: 100.3047 cm^3
• 极化性: 33.886425 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.65
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5