7-hydroxy-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: 217786
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C22H27NO4/c1-13-16-6-5-15(24)7-18(16)27-20(26)17(13)8-19(25)23-12-22(4)10-14(23)9-21(2,3)11-22/h5-7,14,24H,8-12H2,1-4H3
• InChIKey: CPKJLZZWQIYGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-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: 7-hydroxy-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: 164273696
• PubChem CID: 16407781

理论计算性质

• Acid pKa: 7.7667975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1483557
• LogD (pH = 7.4): 2.9966068
• Log P: 3.1506846
• 摩尔折射率: 102.6256 cm^3
• 极化性: 39.996185 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 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