2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]propanoic acid

• ChemBase编号: 10825
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: C1(=NC(Cc2c1cccc2)(C)C)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NC1=NC(C)(C)Cc2c1cccc2)C
• InChI: InChI=1S/C14H18N2O2/c1-9(13(17)18)15-12-11-7-5-4-6-10(11)8-14(2,3)16-12/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: ZVYICXMIPNSFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]propanoic acid
• IUPAC传统名: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]propanoic acid
• 别名: 2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl-amino)-propionic acid; N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)alanine

登记号

• CAS号: 537049-19-7
• MDL号: MFCD00608486
• PubChem SID: 160974132
• PubChem CID: 2861302

理论计算性质

• Acid pKa: 3.008125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53314763
• LogD (pH = 7.4): 0.5137718
• Log P: 0.53336114
• 摩尔折射率: 69.932 cm^3
• 极化性: 26.6154 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds