N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 482717
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: CN(C(=O)Cn1c(=O)ccc2c1cccc2)CC1CN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-23(13-16-12-21(27)24(14-16)18-7-3-4-8-18)22(28)15-25-19-9-5-2-6-17(19)10-11-20(25)26/h2,5-6,9-11,16,18H,3-4,7-8,12-15H2,1H3
• InChIKey: ZGBMXEPYRNTATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2-(2-oxoquinolin-1-yl)acetamide
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2-(2-oxoquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.302764
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0667976
• LogD (pH = 7.4): 1.0667979
• Log P: 1.0667979
• 摩尔折射率: 107.7033 cm^3
• 极化性: 41.056324 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.62
• LOG S: -3.37
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5