(2S)-1-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 206590
• 分子式: C26H22ClNO6
• 平均质量: 479.90898
• 单一同位素质量: 479.11356511
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1[C@H](C(=O)O)CCC1)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C26H22ClNO6/c1-13-17-10-19-20(15-5-7-16(27)8-6-15)12-33-23(19)14(2)24(17)34-26(32)18(13)11-22(29)28-9-3-4-21(28)25(30)31/h5-8,10,12,21H,3-4,9,11H2,1-2H3,(H,30,31)/t21-/m0/s1
• InChIKey: AKQCCBGXRNNPLS-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[3-(4-chlorophenyl)-5,9-dimethyl-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)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164262500
• PubChem CID: 6352163

理论计算性质

• Acid pKa: 3.3865676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.162177
• LogD (pH = 7.4): 0.8563205
• Log P: 4.262593
• 摩尔折射率: 125.2639 cm^3
• 极化性: 50.37888 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