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

• ChemBase编号: 206924
• 分子式: C25H20ClNO6
• 平均质量: 465.8824
• 单一同位素质量: 465.09791505
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Cl)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)Cl
• InChI: InChI=1S/C25H20ClNO6/c1-13-16-9-18-19(14-4-6-15(26)7-5-14)12-32-21(18)11-22(16)33-25(31)17(13)10-23(28)27-8-2-3-20(27)24(29)30/h4-7,9,11-12,20H,2-3,8,10H2,1H3,(H,29,30)/t20-/m0/s1
• InChIKey: PBJBLFGZVXIICC-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262834
• PubChem CID: 6352204

理论计算性质

• Acid pKa: 3.3727443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.635555
• LogD (pH = 7.4): 0.339526
• Log P: 3.7491717
• 摩尔折射率: 120.2227 cm^3
• 极化性: 48.61589 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