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

• ChemBase编号: 218727
• 分子式: C24H29NO6
• 平均质量: 427.49016
• 单一同位素质量: 427.19948765
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C24H29NO6/c1-14-17-11-16-5-8-24(2,3)31-19(16)13-20(17)30-23(28)18(14)12-21(26)25-9-6-15(7-10-25)22(27)29-4/h11,13,15H,5-10,12H2,1-4H3
• InChIKey: IYAWYXINFCYQHJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274637
• PubChem CID: 16408678

理论计算性质

• Acid pKa: 14.753026
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4859834
• LogD (pH = 7.4): 2.4859834
• Log P: 2.4859834
• 摩尔折射率: 114.6515 cm^3
• 极化性: 44.471577 Å^3
• 极化表面积: 82.14 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