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

• ChemBase编号: 227437
• 分子式: C26H29NO3
• 平均质量: 403.51336
• 单一同位素质量: 403.21474379
• SMILES: c12c(CN3C4CC(C3)(CC(C4)(C)C)C)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: O=c1oc2c(CN3CC4(CC3CC(C4)(C)C)C)c(O)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C26H29NO3/c1-25(2)12-18-13-26(3,15-25)16-27(18)14-21-22(28)10-9-19-20(11-23(29)30-24(19)21)17-7-5-4-6-8-17/h4-11,18,28H,12-16H2,1-3H3
• InChIKey: JMBKSMPFEYYJKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283347
• PubChem CID: 71754566

理论计算性质

• Acid pKa: 6.542824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6465764
• LogD (pH = 7.4): 3.6363804
• Log P: 3.676335
• 摩尔折射率: 128.1999 cm^3
• 极化性: 46.221222 Å^3
• 极化表面积: 49.77 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