N-hydroxy-4-({2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}methyl)benzamide; trifluoroacetic acid

• ChemBase编号: 179282
• 分子式: C22H22F3N3O4
• 平均质量: 449.4229896
• 单一同位素质量: 449.15624086
• SMILES: c1ccc2c(c1)n(c1c2CN(CC1)C)Cc1ccc(cc1)C(=O)NO.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.ONC(=O)c1ccc(cc1)Cn1c2ccccc2c2c1CCN(C2)C
• InChI: InChI=1S/C20H21N3O2.C2HF3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25;3-2(4,5)1(6)7/h2-9,25H,10-13H2,1H3,(H,21,24);(H,6,7)
• InChIKey: AVAOVICSJJIYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hydroxy-4-({2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}methyl)benzamide; trifluoroacetic acid
• IUPAC传统名: N-hydroxy-4-({2-methyl-1H,3H,4H-pyrido[4,3-b]indol-5-yl}methyl)benzamide; trifluoroacetic acid
• 别名: N-Hydroxy-4-[(1,2,3,4-tetrahydro-2-methyl-5H-pyrido[4,3-b]indol-5-yl)methyl]benzamide 2,2,2-Trifluoroacetate; Tubastatin A Trifluoroacetate

登记号

• CAS号: 1239262-52-2
• PubChem SID: 164235192
• PubChem CID: 50898504

理论计算性质

• Acid pKa: 9.802132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.58047235
• LogD (pH = 7.4): 2.2025433
• Log P: 2.5402005
• 摩尔折射率: 99.337 cm^3
• 极化性: 38.427925 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T897000

Neuroprotective HDAC6 inhibitor.