1-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidine-3-carboxylic acid

• ChemBase编号: 217917
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C23H27NO6/c1-13-16-9-14-6-7-23(2,3)30-18(14)11-19(16)29-22(28)17(13)10-20(25)24-8-4-5-15(12-24)21(26)27/h9,11,15H,4-8,10,12H2,1-3H3,(H,26,27)
• InChIKey: UATUAMLHWHSNGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetyl)piperidine-3-carboxylic acid

登记号

• PubChem SID: 164273827
• PubChem CID: 16407906

理论计算性质

• Acid pKa: 3.8947742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88526034
• LogD (pH = 7.4): -0.72028846
• Log P: 2.4959967
• 摩尔折射率: 109.7284 cm^3
• 极化性: 42.390877 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 3
• 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