[(1R,5R)-4-[4-(dimethylamino)phenyl]-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase编号: 181371
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: [C@H]12C(OC[C@@](C2)(CC=C1C)CO)c1ccc(N(C)C)cc1
• Canonical SMILES: OC[C@@]12COC([C@H](C2)C(=CC1)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H25NO2/c1-13-8-9-18(11-20)10-16(13)17(21-12-18)14-4-6-15(7-5-14)19(2)3/h4-8,16-17,20H,9-12H2,1-3H3/t16-,17?,18-/m1/s1
• InChIKey: YIYYMQXKZZQRCR-GVYDCBATSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237281
• PubChem CID: 16395188

理论计算性质

• Acid pKa: 15.028772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4808264
• LogD (pH = 7.4): 2.5556154
• Log P: 2.5566573
• 摩尔折射率: 87.1793 cm^3
• 极化性: 33.178394 Å^3
• 极化表面积: 32.7 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: Rare Derivatives of Natural Compounds