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

• ChemBase编号: 182359
• 分子式: C21H18FNO5
• 平均质量: 383.3697232
• 单一同位素质量: 383.1169009
• SMILES: c1(c2c(c(=O)c(co2)c2ccc(cc2)F)ccc1O)CN1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1Cc1c(O)ccc2c1occ(c2=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H18FNO5/c22-13-5-3-12(4-6-13)16-11-28-20-14(19(16)25)7-8-18(24)15(20)10-23-9-1-2-17(23)21(26)27/h3-8,11,17,24H,1-2,9-10H2,(H,26,27)/t17-/m0/s1
• InChIKey: WZOBJNOPFAHZTE-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238269
• PubChem CID: 6351260

理论计算性质

• Acid pKa: 0.7724327
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08628977
• LogD (pH = 7.4): -1.338006
• Log P: 0.48058096
• 摩尔折射率: 99.8511 cm^3
• 极化性: 37.944748 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

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds