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

• ChemBase编号: 199113
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1C(C(=O)O)CCCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C24H27NO6/c1-12-15(4)30-21-14(3)22-18(11-17(12)21)13(2)16(24(29)31-22)8-9-20(26)25-10-6-5-7-19(25)23(27)28/h11,19H,5-10H2,1-4H3,(H,27,28)
• InChIKey: WUYWBORIAJSGPH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255023
• PubChem CID: 4356055

理论计算性质

• Acid pKa: 3.5005136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6221776
• LogD (pH = 7.4): 0.23818503
• Log P: 3.6134431
• 摩尔折射率: 114.7158 cm^3
• 极化性: 44.789604 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