5,7-dihydroxy-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: 218835
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)O)C)CC(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)c(c2C)CC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C22H27NO5/c1-12-15(20(27)28-17-6-14(24)5-16(25)19(12)17)7-18(26)23-11-22(4)9-13(23)8-21(2,3)10-22/h5-6,13,24-25H,7-11H2,1-4H3
• InChIKey: BLGGYZYVZPSTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-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: 5,7-dihydroxy-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: 164274745
• PubChem CID: 16408781

理论计算性质

• Acid pKa: 7.398676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8417032
• LogD (pH = 7.4): 2.5389726
• Log P: 2.8471193
• 摩尔折射率: 104.6065 cm^3
• 极化性: 40.619984 Å^3
• 极化表面积: 87.07 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