2-{methyl[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amino}acetic acid hydrochloride

• ChemBase编号: 284143
• 分子式: C14H19ClN2O3
• 平均质量: 298.76526
• 单一同位素质量: 298.10842016
• SMILES: N1(C(=O)CN(CC(=O)O)C)c2c(CCC1)cccc2.Cl
• Canonical SMILES: CN(CC(=O)N1CCCc2c1cccc2)CC(=O)O.Cl
• InChI: InChI=1S/C14H18N2O3.ClH/c1-15(10-14(18)19)9-13(17)16-8-4-6-11-5-2-3-7-12(11)16;/h2-3,5,7H,4,6,8-10H2,1H3,(H,18,19);1H
• InChIKey: CFYLQFRFBPMQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amino}acetic acid hydrochloride
• IUPAC传统名: {[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl](methyl)amino}acetic acid hydrochloride
• 别名: 2-{methyl[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amino}acetic acid hydrochloride

登记号

• MDL号: MFCD20502080
• PubChem SID: 180669674
• PubChem CID: 54595884

理论计算性质

• Acid pKa: 3.124003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1143328
• LogD (pH = 7.4): -2.1231215
• Log P: -1.0639052
• 摩尔折射率: 71.4611 cm^3
• 极化性: 27.576754 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.202

产品相关信息

• 纯度: 95%