[(1R,5R)-6,8,9-trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase编号: 185412
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1cnccc1)C)CO
• Canonical SMILES: OC[C@@]12COC([C@H](C2C)C(=CC1C)C)c1cccnc1
• InChI: InChI=1S/C17H23NO2/c1-11-7-12(2)17(9-19)10-20-16(15(11)13(17)3)14-5-4-6-18-8-14/h4-8,12-13,15-16,19H,9-10H2,1-3H3/t12?,13?,15-,16?,17+/m0/s1
• InChIKey: ZIVNUWICSJWDPM-KSOCXHJUSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5R)-6,8,9-trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC传统名: [(1R,5R)-6,8,9-trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

登记号

• PubChem SID: 164241322
• PubChem CID: 16396277

理论计算性质

• Acid pKa: 15.012656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7482537
• LogD (pH = 7.4): 1.8042047
• Log P: 1.8049792
• 摩尔折射率: 79.691 cm^3
• 极化性: 31.135706 Å^3
• 极化表面积: 42.35 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