(2S,3S)-3-methyl-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}pentanoic acid

• ChemBase编号: 207565
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N[C@@H]([C@H](CC)C)C(=O)O)cc(c2)C
• InChI: InChI=1S/C21H27NO6/c1-5-7-14-10-18(24)28-16-9-12(3)8-15(19(14)16)27-11-17(23)22-20(21(25)26)13(4)6-2/h8-10,13,20H,5-7,11H2,1-4H3,(H,22,23)(H,25,26)/t13-,20-/m0/s1
• InChIKey: DKKMDJAUHUGURW-RBZFPXEDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}pentanoic acid
• IUPAC传统名: (2S,3S)-3-methyl-2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}pentanoic acid

登记号

• PubChem SID: 164263475
• PubChem CID: 1780110

理论计算性质

• Acid pKa: 3.3213732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4386166
• LogD (pH = 7.4): 0.17968358
• Log P: 3.6011698
• 摩尔折射率: 103.5156 cm^3
• 极化性: 40.161793 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds