2-amino-4-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)pentan-1-one hydrochloride

• ChemBase编号: 245454
• 分子式: C15H23ClN2O
• 平均质量: 282.80892
• 单一同位素质量: 282.14989105
• SMILES: N1(C(=O)C(CC(C)C)N)c2c(CCC1)cccc2.Cl
• Canonical SMILES: CC(CC(C(=O)N1CCCc2c1cccc2)N)C.Cl
• InChI: InChI=1S/C15H22N2O.ClH/c1-11(2)10-13(16)15(18)17-9-5-7-12-6-3-4-8-14(12)17;/h3-4,6,8,11,13H,5,7,9-10,16H2,1-2H3;1H
• InChIKey: YGKPTKPAKJZARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)pentan-1-one hydrochloride
• IUPAC传统名: 2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-4-methylpentan-1-one hydrochloride
• 别名: 2-amino-4-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)pentan-1-one hydrochloride

登记号

• MDL号: MFCD23144067
• PubChem SID: 164301364
• PubChem CID: 71757714

理论计算性质

• Acid pKa: 18.17272
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.11966574
• LogD (pH = 7.4): 1.541302
• Log P: 2.458224
• 摩尔折射率: 73.4747 cm^3
• 极化性: 28.90432 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.885

产品相关信息

• 纯度: 95%