2-({2,2-dimethyl-1H,2H-benzo[f]isoquinolin-4-yl}amino)acetic acid

• ChemBase编号: 180844
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: C1(=NC(Cc2c1ccc1c2cccc1)(C)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNC1=NC(C)(C)Cc2c1ccc1c2cccc1
• InChI: InChI=1S/C17H18N2O2/c1-17(2)9-14-12-6-4-3-5-11(12)7-8-13(14)16(19-17)18-10-15(20)21/h3-8H,9-10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: SUIMXQVEINNKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,2-dimethyl-1H,2H-benzo[f]isoquinolin-4-yl}amino)acetic acid
• IUPAC传统名: ({2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl}amino)acetic acid
• 别名: N-(2,2-dimethyl-1,2-dihydrobenzo[f]isoquinolin-4-yl)glycine

登记号

• CAS号: 307924-32-9
• MDL号: MFCD00608504
• PubChem SID: 164236754
• PubChem CID: 867867

理论计算性质

• Acid pKa: 3.0811083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9537223
• LogD (pH = 7.4): 0.937162
• Log P: 0.95415556
• 摩尔折射率: 81.8883 cm^3
• 极化性: 32.282368 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

产品相关信息

• 分类: Rare Derivatives of Natural Compounds