(2R)-1-{[3-(2-bromophenoxy)-7-hydroxy-2-methyl-4-oxo-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 183688
• 分子式: C22H20BrNO6
• 平均质量: 474.3013
• 单一同位素质量: 473.04739937
• SMILES: c1(c(=O)c2c(c(CN3[C@@H](C(=O)O)CCC3)c(cc2)O)oc1C)Oc1c(Br)cccc1
• Canonical SMILES: OC(=O)[C@H]1CCCN1Cc1c(O)ccc2c1oc(C)c(c2=O)Oc1ccccc1Br
• InChI: InChI=1S/C22H20BrNO6/c1-12-20(30-18-7-3-2-5-15(18)23)19(26)13-8-9-17(25)14(21(13)29-12)11-24-10-4-6-16(24)22(27)28/h2-3,5,7-9,16,25H,4,6,10-11H2,1H3,(H,27,28)/t16-/m1/s1
• InChIKey: LEMOIJJBFSLQAV-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[3-(2-bromophenoxy)-7-hydroxy-2-methyl-4-oxo-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-{[3-(2-bromophenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164239598
• PubChem CID: 6571895

理论计算性质

• Acid pKa: 0.7868413
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7079622
• LogD (pH = 7.4): -0.6898968
• Log P: 1.1972162
• 摩尔折射率: 114.8518 cm^3
• 极化性: 43.548527 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 5
• 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