2-(4-methoxyphenyl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethan-1-one

• ChemBase编号: 193021
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C19H27NO2/c1-18(2)10-15-11-19(3,12-18)13-20(15)17(21)9-14-5-7-16(22-4)8-6-14/h5-8,15H,9-13H2,1-4H3/t15-,19-/m1/s1
• InChIKey: GBRCEHJRYNZBFN-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenyl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

登记号

• PubChem SID: 164248931
• PubChem CID: 751642

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.304941
• LogD (pH = 7.4): 3.3049412
• Log P: 3.3049412
• 摩尔折射率: 88.0194 cm^3
• 极化性: 34.69581 Å^3
• 极化表面积: 29.54 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