(2S)-1-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 216720
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(c(c2c3c(c(co3)c3ccccc3)c(cc2oc1=O)C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1
• InChI: InChI=1S/C26H23NO6/c1-14-11-20-23(24-22(14)18(13-32-24)16-7-4-3-5-8-16)15(2)17(26(31)33-20)12-21(28)27-10-6-9-19(27)25(29)30/h3-5,7-8,11,13,19H,6,9-10,12H2,1-2H3,(H,29,30)/t19-/m0/s1
• InChIKey: ZKNHKTFGSHMYSD-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164272630
• PubChem CID: 16406950

理论计算性质

• Acid pKa: 4.0130806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1616201
• LogD (pH = 7.4): 0.5070286
• Log P: 3.6585484
• 摩尔折射率: 120.4591 cm^3
• 极化性: 48.50979 Å^3
• 极化表面积: 97.05 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: Derivatives & analogs of Natural Compounds