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

• ChemBase编号: 226719
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN1CC2(CC1CC(C2)(C)C)C)O
• InChI: InChI=1S/C17H25NO4/c1-16(2)5-11-6-17(3,9-16)10-18(11)7-14-15(21)13(20)4-12(8-19)22-14/h4,11,19,21H,5-10H2,1-3H3
• InChIKey: YCAFKKRJYVISFP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282629
• PubChem CID: 71753873

理论计算性质

• Acid pKa: 9.480502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6988472
• LogD (pH = 7.4): 1.0134736
• Log P: 1.3770388
• 摩尔折射率: 86.9303 cm^3
• 极化性: 32.914883 Å^3
• 极化表面积: 70.0 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