6-{4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl}hexanoic acid hydrochloride

• ChemBase编号: 169480
• 分子式: C17H28ClNO4
• 平均质量: 345.86152
• 单一同位素质量: 345.17068606
• SMILES: c1c(ccc(c1)CCCCCC(=O)O)CCC(N)(CO)CO.Cl
• Canonical SMILES: OCC(CCc1ccc(cc1)CCCCCC(=O)O)(CO)N.Cl
• InChI: InChI=1S/C17H27NO4.ClH/c18-17(12-19,13-20)11-10-15-8-6-14(7-9-15)4-2-1-3-5-16(21)22;/h6-9,19-20H,1-5,10-13,18H2,(H,21,22);1H
• InChIKey: JATFSDUKMOHUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl}hexanoic acid hydrochloride
• IUPAC传统名: 6-{4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl}hexanoic acid hydrochloride
• 别名: 4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]benzenehexanoic Acid Hydrochloride; FTY720 Hexanoic Acid Hydrochloride

登记号

• CAS号: 896472-94-9
• PubChem SID: 162263612
• PubChem CID: 71316995

理论计算性质

• Acid pKa: 4.6176257
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.45364106
• LogD (pH = 7.4): -0.41451028
• Log P: -0.4128186
• 摩尔折射率: 85.7434 cm^3
• 极化性: 33.711975 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F805030

A metabolite of FTY720 (M2) (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)