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

• ChemBase编号: 216929
• 分子式: C28H29NO7
• 平均质量: 491.53236
• 单一同位素质量: 491.19440227
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N2CCC(C(=O)O)CC2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C28H29NO7/c1-28(2)11-8-19-21(36-28)15-22(34-16-23(30)29-12-9-18(10-13-29)27(32)33)25-20(14-24(31)35-26(19)25)17-6-4-3-5-7-17/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,32,33)
• InChIKey: VRMRZILIZGROAY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272839
• PubChem CID: 16407092

理论计算性质

• Acid pKa: 3.7761059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5490516
• LogD (pH = 7.4): 0.0011351954
• Log P: 3.274328
• 摩尔折射率: 141.0774 cm^3
• 极化性: 50.801025 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