methyl({[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl})amine; bis(oxalic acid)

• ChemBase编号: 310310
• 分子式: C18H26N2O8
• 平均质量: 398.40764
• 单一同位素质量: 398.1689158
• SMILES: N1(c2c(cc(cc2)CNC)CCC1)C(C)C.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.CNCc1ccc2c(c1)CCCN2C(C)C
• InChI: InChI=1S/C14H22N2.2C2H2O4/c1-11(2)16-8-4-5-13-9-12(10-15-3)6-7-14(13)16;2*3-1(4)2(5)6/h6-7,9,11,15H,4-5,8,10H2,1-3H3;2*(H,3,4)(H,5,6)
• InChIKey: UMDPABRIQXMLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl})amine; bis(oxalic acid)
• IUPAC传统名: [(1-isopropyl-3,4-dihydro-2H-quinolin-6-yl)methyl](methyl)amine; bis(oxalic acid)
• 别名: [(1-isopropyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]methylamine diethanedioate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.41120097
• LogD (pH = 7.4): 0.5284538
• Log P: 2.8974786
• 摩尔折射率: 70.8126 cm^3
• 极化性: 26.958513 Å^3
• 极化表面积: 15.27 Å^2