1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidine-3-carboxylic acid

• ChemBase编号: 218644
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C22H23NO6/c1-11-7-16-19(20-18(11)12(2)10-28-20)13(3)15(22(27)29-16)8-17(24)23-6-4-5-14(9-23)21(25)26/h7,10,14H,4-6,8-9H2,1-3H3,(H,25,26)
• InChIKey: KNXKTCHMFRNWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetyl)piperidine-3-carboxylic acid

登记号

• PubChem SID: 164274554
• PubChem CID: 16408597

理论计算性质

• Acid pKa: 3.939545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0904185
• LogD (pH = 7.4): -0.534689
• Log P: 2.6580255
• 摩尔折射率: 105.2211 cm^3
• 极化性: 41.193916 Å^3
• 极化表面积: 97.05 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