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

• ChemBase编号: 227044
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: c1(c2c(c(cc(=O)o2)C)ccc1O)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c(CN1CC3(CC1CC(C3)(C)C)C)c(cc2)O
• InChI: InChI=1S/C21H27NO3/c1-13-7-18(24)25-19-15(13)5-6-17(23)16(19)10-22-12-21(4)9-14(22)8-20(2,3)11-21/h5-7,14,23H,8-12H2,1-4H3
• InChIKey: FBWAJDPTFBTVBL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282954
• PubChem CID: 71754184

理论计算性质

• Acid pKa: 6.623634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4402689
• LogD (pH = 7.4): 2.4869974
• Log P: 2.5346503
• 摩尔折射率: 98.9292 cm^3
• 极化性: 38.46459 Å^3
• 极化表面积: 49.77 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