N-{1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 589053
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C17H21N3O2/c1-11-3-4-13-8-14(17(22)19-16(13)7-11)9-20-6-5-15(10-20)18-12(2)21/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: JPZUVPIYYVZHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.554782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4799246
• LogD (pH = 7.4): 0.27247652
• Log P: 0.90415424
• 摩尔折射率: 88.1392 cm^3
• 极化性: 32.811 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.06
• LOG S: -2.29
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3