N-{1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 636905
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(Cc2c3c(nccc3)c(cc2)C)CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C17H21N3O/c1-12-5-6-14(16-4-3-8-18-17(12)16)10-20-9-7-15(11-20)19-13(2)21/h3-6,8,15H,7,9-11H2,1-2H3,(H,19,21)
• InChIKey: GPIPIXXMNBATBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.857419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3460455
• LogD (pH = 7.4): 0.4005297
• Log P: 1.5557833
• 摩尔折射率: 83.5234 cm^3
• 极化性: 33.6348 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.1
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3