2-(5-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-1H-indol-3-yl)ethan-1-amine; bis(trifluoroacetic acid)

• ChemBase编号: 202539
• 分子式: C20H27F6N3O6
• 平均质量: 519.4352992
• 单一同位素质量: 519.18040492
• SMILES: C(C(=O)O)(F)(F)F.C(C(=O)O)(F)(F)F.[nH]1cc(c2c1ccc(c2)OCC(CNC(C)C)O)CCN
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCc1c[nH]c2c1cc(OCC(CNC(C)C)O)cc2
• InChI: InChI=1S/C16H25N3O2.2C2HF3O2/c1-11(2)18-9-13(20)10-21-14-3-4-16-15(7-14)12(5-6-17)8-19-16;2*3-2(4,5)1(6)7/h3-4,7-8,11,13,18-20H,5-6,9-10,17H2,1-2H3;2*(H,6,7)
• InChIKey: QUTDEIJZDZPKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-1H-indol-3-yl)ethan-1-amine; bis(trifluoroacetic acid)
• IUPAC传统名: 2-{5-[2-hydroxy-3-(isopropylamino)propoxy]-1H-indol-3-yl}ethanamine; bis(trifluoroacetic acid)

登记号

• PubChem SID: 164258449
• PubChem CID: 45926266

理论计算性质

• Acid pKa: 14.087796
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -5.0939016
• LogD (pH = 7.4): -3.3956108
• Log P: 1.1074108
• 摩尔折射率: 84.6904 cm^3
• 极化性: 34.55494 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2(CF3COOH)
• 分类: Derivatives & analogs of Natural Compounds