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

• ChemBase编号: 216700
• 分子式: C23H27NO7
• 平均质量: 429.46298
• 单一同位素质量: 429.17875221
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N2[C@H](C(=O)O)CCC2)OC(CC1)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H27NO7/c1-12-13(2)22(28)30-20-14-7-8-23(3,4)31-16(14)10-17(19(12)20)29-11-18(25)24-9-5-6-15(24)21(26)27/h10,15H,5-9,11H2,1-4H3,(H,26,27)/t15-/m0/s1
• InChIKey: ZEIHSLCNUGOYKG-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272610
• PubChem CID: 16406937

理论计算性质

• Acid pKa: 2.9740787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07255914
• LogD (pH = 7.4): -0.91888803
• Log P: 2.558701
• 摩尔折射率: 111.1528 cm^3
• 极化性: 43.10515 Å^3
• 极化表面积: 102.37 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