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

• ChemBase编号: 218495
• 分子式: C23H27NO7
• 平均质量: 429.46298
• 单一同位素质量: 429.17875221
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C23H27NO7/c1-13-9-19(26)30-21-15-6-7-23(2,3)31-16(15)10-17(20(13)21)29-12-18(25)24-8-4-5-14(11-24)22(27)28/h9-10,14H,4-8,11-12H2,1-3H3,(H,27,28)
• InChIKey: CTUORLMLSBGOBR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274405
• PubChem CID: 16408456

理论计算性质

• Acid pKa: 3.6597817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45877665
• LogD (pH = 7.4): -1.0248001
• Log P: 2.2964315
• 摩尔折射率: 111.6527 cm^3
• 极化性: 43.105404 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