[(1S,5R)-6-methyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 184374
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: [C@H]12C(OC[C@@](C2)(CC=C1C)COC(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)OC[C@@]12COC([C@H](C2)C(=CC1)C)c1cccnc1
• InChI: InChI=1S/C17H21NO3/c1-12-5-6-17(10-20-13(2)19)8-15(12)16(21-11-17)14-4-3-7-18-9-14/h3-5,7,9,15-16H,6,8,10-11H2,1-2H3/t15-,16?,17-/m1/s1
• InChIKey: LOSBZQCNTCPJMX-PWZMFNOBSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,5R)-6-methyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC传统名: [(1S,5R)-6-methyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

登记号

• PubChem SID: 164240284
• PubChem CID: 16395954

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6153338
• LogD (pH = 7.4): 1.6712918
• Log P: 1.6720665
• 摩尔折射率: 79.7453 cm^3
• 极化性: 31.281261 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds