1-[4-(dimethylamino)phenyl]-decahydroisoquinolin-4a-ol

• ChemBase编号: 311503
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: C12C(NCCC1(O)CCCC2)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)C1NCCC2(C1CCCC2)O)C
• InChI: InChI=1S/C17H26N2O/c1-19(2)14-8-6-13(7-9-14)16-15-5-3-4-10-17(15,20)11-12-18-16/h6-9,15-16,18,20H,3-5,10-12H2,1-2H3
• InChIKey: CJWFTHZGKMRDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)phenyl]-decahydroisoquinolin-4a-ol
• IUPAC传统名: 1-[4-(dimethylamino)phenyl]-octahydro-1H-isoquinolin-4a-ol
• 别名: 1-[4-(dimethylamino)phenyl]octahydroisoquinolin-4a(2H)-ol

登记号

• MDL号: MFCD02089338

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.92479783
• LogD (pH = 7.4): 0.25030294
• Log P: 2.2807305
• 摩尔折射率: 83.5065 cm^3
• 极化性: 32.423748 Å^3
• 极化表面积: 35.5 Å^2