N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 552906
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12n(c(cn1)CC(=O)NC1CC(=O)N(C1)CC1CCCCC1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-15-6-5-9-25-18(12-22-21(15)25)11-19(26)23-17-10-20(27)24(14-17)13-16-7-3-2-4-8-16/h5-6,9,12,16-17H,2-4,7-8,10-11,13-14H2,1H3,(H,23,26)
• InChIKey: GQKJJCRJMSCSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.480765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81107706
• LogD (pH = 7.4): 1.5540795
• Log P: 1.6053846
• 摩尔折射率: 104.7274 cm^3
• 极化性: 39.951824 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: 1.95
• LOG S: -3.55
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5