(2S)-1-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 218847
• 分子式: C27H27NO7
• 平均质量: 477.50578
• 单一同位素质量: 477.17875221
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N2[C@H](C(=O)O)CCC2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C27H27NO7/c1-27(2)11-10-17-20(35-27)14-21(33-15-22(29)28-12-6-9-19(28)26(31)32)24-18(13-23(30)34-25(17)24)16-7-4-3-5-8-16/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,31,32)/t19-/m0/s1
• InChIKey: SMOSOMQPWSZPPF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164274757
• PubChem CID: 16408792

理论计算性质

• Acid pKa: 2.9718375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.80878085
• LogD (pH = 7.4): -0.18088633
• Log P: 3.2969544
• 摩尔折射率: 136.0664 cm^3
• 极化性: 48.9662 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 5
• 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