(2R)-1-[(7-hydroxy-2-methyl-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 183096
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12c(CN3[C@@H](C(=O)O)CCC3)c(ccc1c(=O)c(c(o2)C)Oc1ccccc1)O
• Canonical SMILES: OC(=O)[C@H]1CCCN1Cc1c(O)ccc2c1oc(C)c(c2=O)Oc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-13-20(29-14-6-3-2-4-7-14)19(25)15-9-10-18(24)16(21(15)28-13)12-23-11-5-8-17(23)22(26)27/h2-4,6-7,9-10,17,24H,5,8,11-12H2,1H3,(H,26,27)/t17-/m1/s1
• InChIKey: HCLIJTCRAIZVIZ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[(7-hydroxy-2-methyl-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-[(7-hydroxy-2-methyl-4-oxo-3-phenoxychromen-8-yl)methyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164239006
• PubChem CID: 6569955

理论计算性质

• Acid pKa: 0.78685087
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.060690597
• LogD (pH = 7.4): -1.4585899
• Log P: 0.42846432
• 摩尔折射率: 107.229 cm^3
• 极化性: 40.70309 Å^3
• 极化表面积: 96.3 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: Rare Derivatives of Natural Compounds