1-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

• ChemBase编号: 207059
• 分子式: C26H31NO6
• 平均质量: 453.52744
• 单一同位素质量: 453.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)CC1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C26H31NO6/c1-14-17(6-7-21(28)27-10-8-16(9-11-27)24(29)30)25(31)33-23-15(2)22-19(12-18(14)23)20(13-32-22)26(3,4)5/h12-13,16H,6-11H2,1-5H3,(H,29,30)
• InChIKey: CUWYLIOECHTPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164262969
• PubChem CID: 1777912

理论计算性质

• Acid pKa: 4.338104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7893276
• LogD (pH = 7.4): 1.0433748
• Log P: 3.9783216
• 摩尔折射率: 123.6008 cm^3
• 极化性: 48.54088 Å^3
• 极化表面积: 97.05 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