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

• ChemBase编号: 194846
• 分子式: C23H33NO5
• 平均质量: 403.51182
• 单一同位素质量: 403.23587316
• SMILES: c12oc(=O)c(c(c2ccc(c1CN[C@@H](C(=O)O)C(CC)C)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2CN[C@H](C(CC)C)C(=O)O)O
• InChI: InChI=1S/C23H33NO5/c1-5-7-8-9-10-17-15(4)16-11-12-19(25)18(21(16)29-23(17)28)13-24-20(22(26)27)14(3)6-2/h11-12,14,20,24-25H,5-10,13H2,1-4H3,(H,26,27)/t14?,20-/m1/s1
• InChIKey: YYECOTLRINGOBL-YBMSBYLISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250756
• PubChem CID: 16398421

理论计算性质

• Acid pKa: 1.3403233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8303986
• LogD (pH = 7.4): 2.0174391
• Log P: 2.8614821
• 摩尔折射率: 112.5967 cm^3
• 极化性: 44.119328 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds