(2S)-1-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 216901
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C22H25NO6/c1-12-14-9-13-6-7-22(2,3)29-17(13)11-18(14)28-21(27)15(12)10-19(24)23-8-4-5-16(23)20(25)26/h9,11,16H,4-8,10H2,1-3H3,(H,25,26)/t16-/m0/s1
• InChIKey: QLJJENPTFPHHGW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164272811
• PubChem CID: 11920957

理论计算性质

• Acid pKa: 3.348378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22586215
• LogD (pH = 7.4): -1.0526805
• Log P: 2.3627157
• 摩尔折射率: 104.8714 cm^3
• 极化性: 40.558163 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 3
• 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