tris(trifluoroacetic acid) 2-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate

• ChemBase编号: 181534
• 分子式: C38H34F9N3O12S
• 平均质量: 927.7400888
• 单一同位素质量: 927.17194852
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC(=O)[C@@H](Cc1ccc(cc1)O)N)CC)[C@@H](Cc1ccc(cc1)O)N)c1nc(cs1)C.C(C(=O)O)(F)(F)F.C(C(=O)O)(F)(F)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCc1cc2c(cc1OC(=O)[C@@H](Cc1ccc(cc1)O)N)oc(c(c2=O)c1scc(n1)C)[C@@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C32H31N3O6S.3C2HF3O2/c1-3-20-14-23-27(15-26(20)41-32(39)25(34)13-19-6-10-22(37)11-7-19)40-30(24(33)12-18-4-8-21(36)9-5-18)28(29(23)38)31-35-17(2)16-42-31;3*3-2(4,5)1(6)7/h4-11,14-16,24-25,36-37H,3,12-13,33-34H2,1-2H3;3*(H,6,7)/t24-,25-;;;/m1.../s1
• InChIKey: BZJBLKWEKXYFOR-ZDASDOCVSA-N

名称和登记号

名称

• IUPAC标准名: tris(trifluoroacetic acid) 2-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
• IUPAC传统名: tris(trifluoroacetic acid) 2-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate

登记号

• PubChem SID: 164237444
• PubChem CID: 52993193

理论计算性质

• Acid pKa: 9.482682
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.816242
• LogD (pH = 7.4): 3.544526
• Log P: 4.588958
• 摩尔折射率: 160.2844 cm^3
• 极化性: 61.75142 Å^3
• 极化表面积: 157.99 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 3 CF3COOH
• 分类: Rare Derivatives of Natural Compounds