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

• ChemBase编号: 190381
• 分子式: C22H20FNO5
• 平均质量: 397.3963032
• 单一同位素质量: 397.13255097
• SMILES: c12c(CN3[C@H](C(=O)O)CCC3)c(ccc1c(=O)c(c(o2)C)c1ccc(cc1)F)O
• Canonical SMILES: OC(=O)[C@@H]1CCCN1Cc1c(O)ccc2c1oc(C)c(c2=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H20FNO5/c1-12-19(13-4-6-14(23)7-5-13)20(26)15-8-9-18(25)16(21(15)29-12)11-24-10-2-3-17(24)22(27)28/h4-9,17,25H,2-3,10-11H2,1H3,(H,27,28)/t17-/m0/s1
• InChIKey: ZBEYEZOELOMFRG-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246291
• PubChem CID: 6351007

理论计算性质

• 极化性: 39.77581 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 0.85802525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.28383857
• LogD (pH = 7.4): -1.1408871
• Log P: 0.6827682
• 摩尔折射率: 105.6702 cm^3

分子性质

产品相关信息

• 简要说明: *D
• 分类: Rare Derivatives of Natural Compounds