7-methoxy-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: 218112
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C23H29NO4/c1-14-17-7-6-16(27-5)8-19(17)28-21(26)18(14)9-20(25)24-13-23(4)11-15(24)10-22(2,3)12-23/h6-8,15H,9-13H2,1-5H3
• InChIKey: BMYAQJQMDBJSDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-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-methoxy-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: 164274022
• PubChem CID: 16408090

理论计算性质

• Acid pKa: 14.717782
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2965782
• LogD (pH = 7.4): 3.2965786
• Log P: 3.2965786
• 摩尔折射率: 107.1079 cm^3
• 极化性: 41.9071 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 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