1-(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

• ChemBase编号: 206172
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C25H29NO6/c1-14-16(5-6-22(27)26-9-7-15(8-10-26)23(28)29)24(30)32-21-12-20-18(11-17(14)21)19(13-31-20)25(2,3)4/h11-13,15H,5-10H2,1-4H3,(H,28,29)
• InChIKey: YZXINPIFTNSSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164262082
• PubChem CID: 1807011

理论计算性质

• Acid pKa: 4.338104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2759063
• LogD (pH = 7.4): 0.52995336
• Log P: 3.4649
• 摩尔折射率: 118.5596 cm^3
• 极化性: 46.777107 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 5
• 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