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

• ChemBase编号: 198549
• 分子式: C25H21NO6
• 平均质量: 431.43734
• 单一同位素质量: 431.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)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)occ1c1ccccc1
• InChI: InChI=1S/C25H21NO6/c1-14-16-10-18-19(15-6-3-2-4-7-15)13-31-21(18)12-22(16)32-25(30)17(14)11-23(27)26-9-5-8-20(26)24(28)29/h2-4,6-7,10,12-13,20H,5,8-9,11H2,1H3,(H,28,29)/t20-/m0/s1
• InChIKey: FRHOQHQUNDVMPA-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254459
• PubChem CID: 6353664

理论计算性质

• Acid pKa: 3.3727446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0315104
• LogD (pH = 7.4): -0.26451868
• Log P: 3.145127
• 摩尔折射率: 115.4179 cm^3
• 极化性: 46.7436 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