(2S)-1-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 210030
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C
• InChI: InChI=1S/C26H23NO6/c1-14-5-7-16(8-6-14)20-13-32-22-12-23-17(10-19(20)22)15(2)18(26(31)33-23)11-24(28)27-9-3-4-21(27)25(29)30/h5-8,10,12-13,21H,3-4,9,11H2,1-2H3,(H,29,30)/t21-/m0/s1
• InChIKey: QBJSOXNWANIQRX-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164265940
• PubChem CID: 6353020

理论计算性质

• Acid pKa: 3.372748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.544935
• LogD (pH = 7.4): 0.24890354
• Log P: 3.6585484
• 摩尔折射率: 120.4591 cm^3
• 极化性: 48.50674 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