8-{4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl}octanoic acid hydrochloride

• ChemBase编号: 169478
• 分子式: C19H32ClNO4
• 平均质量: 373.91468
• 单一同位素质量: 373.20198619
• SMILES: c1c(ccc(c1)CCCCCCCC(=O)O)CCC(N)(CO)CO.Cl
• Canonical SMILES: OCC(CCc1ccc(cc1)CCCCCCCC(=O)O)(CO)N.Cl
• InChI: InChI=1S/C19H31NO4.ClH/c20-19(14-21,15-22)13-12-17-10-8-16(9-11-17)6-4-2-1-3-5-7-18(23)24;/h8-11,21-22H,1-7,12-15,20H2,(H,23,24);1H
• InChIKey: QIMZXZBWMHCVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl}octanoic acid hydrochloride
• IUPAC传统名: 8-{4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl}octanoic acid hydrochloride
• 别名: 4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]benzeneoctanoic Acid Hydrochloride; FTY720 Octanoic Acid Hydrochloride

登记号

• CAS号: 896472-95-0
• PubChem SID: 162263610
• PubChem CID: 71316991

理论计算性质

• Acid pKa: 4.5388637
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.44213745
• LogD (pH = 7.4): 0.47449693
• Log P: 0.47633705
• 摩尔折射率: 94.9454 cm^3
• 极化性: 37.390587 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F805020

A metabolite of FTY720 (M1) (F805000).

参考文献

• Billich, A., et al.: J. Biol. Chem., 278, 47408 (2003)
• Bjornsson, T.D., Drug Metab. Dispos., 31, 815 (2003)
• Albert, R., et al.: J. Med. Chem., 48, 5373 (2003)