N-[(1S)-1-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanamide; tris(trifluoromethanesulfonic acid)

• ChemBase编号: 133457
• 分子式: C26H44F9N5O12S3
• 平均质量: 885.8344888
• 单一同位素质量: 885.20048885
• SMILES: CCCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCCCNCCCCNCCCN.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)C(F)(F)F.OS(=O)(=O)C(F)(F)F.OS(=O)(=O)C(F)(F)F.CCCC(=O)N[C@H](C(=O)NCCCNCCCCNCCCN)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H41N5O3.3CHF3O3S/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24;3*2-1(3,4)8(5,6)7/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30);3*(H,5,6,7)/t21-;;;/m0.../s1
• InChIKey: QTCLKBFOFGTNMC-YDULTXHLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanamide; tris(trifluoromethanesulfonic acid)
• IUPAC传统名: N-[(1S)-1-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanamide; tris(trifluoromethanesulfonic acid)
• 别名: PhTX-343; S-N-[3-[[4-[(3-Aminopropyl)amino]butyl]amino]propyl]-4-hydroxy-α-[(1-oxobutyl)amino]-benzenepropanamide tris-trifluoroacetate; Philanthotoxin 343 tris(trifluoroacetate) salt

登记号

• CAS号: 115976-93-7
• MDL号: MFCD00661073
• PubChem SID: 162227734; 24898266
• PubChem CID: 16219835

理论计算性质

• Acid pKa: 8.4000025
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): -8.792369
• LogD (pH = 7.4): -6.345028
• Log P: -0.9947452
• 摩尔折射率: 125.1272 cm^3
• 极化性: 49.234535 Å^3
• 极化表面积: 128.51 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: methanol: >8 mg/mL (solutions should be freshly prepared.)
• 外观: light yellow-green solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: rat ... Chrm2(81645), Chrm3(24260)

详细说明

Sigma Aldrich - P206

Caution
Hygroscopic
Legal Information
Sold under license from Columbia University.
Reconstitution
Addition of 1 mL of solvent to vial yields a 1 mM solution.
Biochem/physiol Actions
Blocks NMDA-gated ion channels; synthetic analog of the wasp polyamine amide toxin δ-philanthotoxin.