5-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2R)-2-amino-3-methylpentanoate dihydrochloride

• ChemBase编号: 181589
• 分子式: C21H23Cl2F3N2O4S
• 平均质量: 527.3845296
• 单一同位素质量: 526.07076825
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)OC(=O)[C@H](N)C(CC)C)C)C(F)(F)F)c1nc(sc1)C.Cl.Cl
• Canonical SMILES: CCC([C@H](C(=O)Oc1cc(C)c2c(c1)oc(c(c2=O)c1csc(n1)C)C(F)(F)F)N)C.Cl.Cl
• InChI: InChI=1S/C21H21F3N2O4S.2ClH/c1-5-9(2)17(25)20(28)29-12-6-10(3)15-14(7-12)30-19(21(22,23)24)16(18(15)27)13-8-31-11(4)26-13;;/h6-9,17H,5,25H2,1-4H3;2*1H/t9?,17-;;/m1../s1
• InChIKey: TXMVKFXBLOLGLM-HQOYSINFSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2R)-2-amino-3-methylpentanoate dihydrochloride
• IUPAC传统名: 5-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl (2R)-2-amino-3-methylpentanoate dihydrochloride

登记号

• PubChem SID: 164237499
• PubChem CID: 52993197

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.800825
• LogD (pH = 7.4): 4.224234
• Log P: 4.403018
• 摩尔折射率: 109.1617 cm^3
• 极化性: 41.117847 Å^3
• 极化表面积: 91.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 简要说明: Protomers
• 分类: Rare Derivatives of Natural Compounds