methyl 1-(6-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 460589
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: c1(C(=O)N2C(C(=O)OC)CCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: COC(=O)C1CCCN1C(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C17H18N2O4/c1-10-5-6-13-11(8-10)12(9-15(20)18-13)16(21)19-7-3-4-14(19)17(22)23-2/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,18,20)
• InChIKey: ULMKYRDPEUFKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(6-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-[(6-methyl-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.628864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4836912
• LogD (pH = 7.4): 1.4836913
• Log P: 1.4836916
• 摩尔折射率: 86.0752 cm^3
• 极化性: 32.079502 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.46
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 3