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

• ChemBase编号: 205324
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)CC1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C25H29NO6/c1-13-16-10-18-19(25(3,4)5)12-31-21(18)14(2)22(16)32-24(30)17(13)11-20(27)26-8-6-15(7-9-26)23(28)29/h10,12,15H,6-9,11H2,1-5H3,(H,28,29)
• InChIKey: BPFBZNTZMXYZSD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261234
• PubChem CID: 1772708

理论计算性质

• Acid pKa: 3.833041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.863458
• LogD (pH = 7.4): 0.286854
• Log P: 3.533753
• 摩尔折射率: 118.9998 cm^3
• 极化性: 46.70258 Å^3
• 极化表面积: 97.05 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