(2R)-6-amino-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}hexanoic acid; bis(trifluoroacetic acid)

• ChemBase编号: 181385
• 分子式: C21H24F6N2O9
• 平均质量: 562.4136792
• 单一同位素质量: 562.13859968
• SMILES: c12c(CN[C@@H](C(=O)O)CCCCN)c(ccc1c(cc(=O)o2)C)O.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.NCCCC[C@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C17H22N2O5.2C2HF3O2/c1-10-8-15(21)24-16-11(10)5-6-14(20)12(16)9-19-13(17(22)23)4-2-3-7-18;2*3-2(4,5)1(6)7/h5-6,8,13,19-20H,2-4,7,9,18H2,1H3,(H,22,23);2*(H,6,7)/t13-;;/m1../s1
• InChIKey: YBCXBGZEXYYTEG-FFXKMJQXSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-6-amino-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}hexanoic acid; bis(trifluoroacetic acid)
• IUPAC传统名: (2R)-6-amino-2-{[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}hexanoic acid; bis(trifluoroacetic acid)

登记号

• PubChem SID: 164237295
• PubChem CID: 52993175

理论计算性质

• Acid pKa: 1.4476337
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.250461
• LogD (pH = 7.4): -4.2252007
• Log P: -4.1991224
• 摩尔折射率: 88.9502 cm^3
• 极化性: 34.62451 Å^3
• 极化表面积: 121.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 CF3COOH
• 分类: Rare Derivatives of Natural Compounds