6,7-dimethoxy-4-methyl-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)-2H-chromen-2-one

• ChemBase编号: 220373
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C24H31NO5/c1-14-16-7-19(28-5)20(29-6)9-18(16)30-22(27)17(14)8-21(26)25-13-24(4)11-15(25)10-23(2,3)12-24/h7,9,15H,8,10-13H2,1-6H3
• InChIKey: WVYYHCIRJLZBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-4-methyl-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)-2H-chromen-2-one
• IUPAC传统名: 6,7-dimethoxy-4-methyl-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)chromen-2-one

登记号

• PubChem SID: 164276283
• PubChem CID: 17572189

理论计算性质

• Acid pKa: 14.707081
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1389067
• LogD (pH = 7.4): 3.1389074
• Log P: 3.1389074
• 摩尔折射率: 113.5711 cm^3
• 极化性: 44.435017 Å^3
• 极化表面积: 65.07 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