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

• ChemBase编号: 181191
• 分子式: C30H34F9N3O10S3
• 平均质量: 863.7856888
• 单一同位素质量: 863.12626128
• SMILES: c1(c2nc(cs2)C)c(oc2c(c1=O)cc(c(c2)OC(=O)[C@H](N)CCSC)CC)[C@H](N)CCSC.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.CSCC[C@H](C(=O)Oc1cc2oc([C@@H](CCSC)N)c(c(=O)c2cc1CC)c1scc(n1)C)N
• InChI: InChI=1S/C24H31N3O4S3.3C2HF3O2/c1-5-14-10-15-19(11-18(14)31-24(29)17(26)7-9-33-4)30-22(16(25)6-8-32-3)20(21(15)28)23-27-13(2)12-34-23;3*3-2(4,5)1(6)7/h10-12,16-17H,5-9,25-26H2,1-4H3;3*(H,6,7)/t16-,17-;;;/m1.../s1
• InChIKey: LKJDDQZQHWCHFU-LRLNRCLTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237101
• PubChem CID: 52993160

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.81919116
• LogD (pH = 7.4): 2.0598705
• Log P: 3.4828744
• 摩尔折射率: 141.262 cm^3
• 极化性: 54.925976 Å^3
• 极化表面积: 117.53 Å^2
• 可自由旋转的化学键: 15
• 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