3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-chromen-4-one

• ChemBase编号: 201163
• 分子式: C28H31NO5
• 平均质量: 461.54944
• 单一同位素质量: 461.2202231
• SMILES: c1(c(=O)c2c(c(CN3C4CC(C3)(CC(C4)(C)C)C)c(cc2)O)oc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1CN1CC3(CC1CC(C3)(C)C)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H31NO5/c1-27(2)11-18-12-28(3,15-27)16-29(18)13-20-22(30)6-5-19-25(31)21(14-34-26(19)20)17-4-7-23-24(10-17)33-9-8-32-23/h4-7,10,14,18,30H,8-9,11-13,15-16H2,1-3H3
• InChIKey: WIMLOHBGWSTMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)chromen-4-one

登记号

• PubChem SID: 164257073
• PubChem CID: 5923371

理论计算性质

• Acid pKa: 5.3147902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.146254
• LogD (pH = 7.4): 3.3546152
• Log P: 3.352014
• 摩尔折射率: 129.7962 cm^3
• 极化性: 50.50019 Å^3
• 极化表面积: 68.23 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