(2R)-2-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-3-methylpentanoic acid

• ChemBase编号: 184871
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c1(c(=O)c2c(oc1C)c(CN[C@@H](C(=O)O)C(CC)C)c(cc2)O)Oc1ccccc1
• Canonical SMILES: CCC([C@H](C(=O)O)NCc1c(O)ccc2c1oc(C)c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C23H25NO6/c1-4-13(2)19(23(27)28)24-12-17-18(25)11-10-16-20(26)21(14(3)29-22(16)17)30-15-8-6-5-7-9-15/h5-11,13,19,24-25H,4,12H2,1-3H3,(H,27,28)/t13?,19-/m1/s1
• InChIKey: PIACXWSWDHTWCT-GAGCMDECSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-3-methylpentanoic acid
• IUPAC传统名: (2R)-2-{[(7-hydroxy-2-methyl-4-oxo-3-phenoxychromen-8-yl)methyl]amino}-3-methylpentanoic acid

登记号

• PubChem SID: 164240781
• PubChem CID: 16396108

理论计算性质

• Acid pKa: 1.1871606
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.0979635
• LogD (pH = 7.4): -0.2893449
• Log P: 1.5834737
• 摩尔折射率: 112.7385 cm^3
• 极化性: 43.260475 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds