2-amino-4-methyl-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)pentan-1-one hydrochloride

• ChemBase编号: 245431
• 分子式: C16H25ClN2O
• 平均质量: 296.8355
• 单一同位素质量: 296.16554111
• SMILES: N1(C(=O)C(CC(C)C)N)c2c(cc(cc2)C)CCC1.Cl
• Canonical SMILES: CC(CC(C(=O)N1CCCc2c1ccc(c2)C)N)C.Cl
• InChI: InChI=1S/C16H24N2O.ClH/c1-11(2)9-14(17)16(19)18-8-4-5-13-10-12(3)6-7-15(13)18;/h6-7,10-11,14H,4-5,8-9,17H2,1-3H3;1H
• InChIKey: MTMRQWIJORLVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)pentan-1-one hydrochloride
• IUPAC传统名: 2-amino-4-methyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one hydrochloride
• 别名: 2-amino-4-methyl-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)pentan-1-one hydrochloride

登记号

• MDL号: MFCD23144065
• PubChem SID: 164301341
• PubChem CID: 71757712

理论计算性质

• Acid pKa: 18.175323
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.39375564
• LogD (pH = 7.4): 2.0547235
• Log P: 2.9716454
• 摩尔折射率: 78.5159 cm^3
• 极化性: 30.669964 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): 3.384

产品相关信息

• 纯度: 95%