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

• ChemBase编号: 201484
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1C(C(=O)O)CCCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H25NO6/c1-12-11-29-20-14(3)21-17(10-16(12)20)13(2)15(23(28)30-21)7-8-19(25)24-9-5-4-6-18(24)22(26)27/h10-11,18H,4-9H2,1-3H3,(H,26,27)
• InChIKey: CCSSXUDVOBZNBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257394
• PubChem CID: 5144210

理论计算性质

• Acid pKa: 3.5001843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4223005
• LogD (pH = 7.4): 0.03852555
• Log P: 3.4138818
• 摩尔折射率: 109.5661 cm^3
• 极化性: 43.029568 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