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

• ChemBase编号: 194857
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: c12c(CN[C@@H](C(=O)O)C(CC)C)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCC([C@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2CC)C
• InChI: InChI=1S/C18H23NO5/c1-4-10(3)16(18(22)23)19-9-13-14(20)7-6-12-11(5-2)8-15(21)24-17(12)13/h6-8,10,16,19-20H,4-5,9H2,1-3H3,(H,22,23)/t10?,16-/m1/s1
• InChIKey: MTYHBWBJOZPTDY-YRQZNCJOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250767
• PubChem CID: 16398427

理论计算性质

• Acid pKa: 1.3415074
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.65760237
• LogD (pH = 7.4): -0.14463395
• Log P: 0.6876883
• 摩尔折射率: 89.8356 cm^3
• 极化性: 34.930237 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 7
• 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