(1S,5S)-6-(2-methoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 193090
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(C(=O)c2c(OC)cccc2)[C@@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1ccccc1C(=O)N1C[C@@]2(C[C@@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H25NO2/c1-17(2)9-13-10-18(3,11-17)12-19(13)16(20)14-7-5-6-8-15(14)21-4/h5-8,13H,9-12H2,1-4H3/t13-,18+/m0/s1
• InChIKey: UTRVMFKOYIQRGJ-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-6-(2-methoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5S)-6-(2-methoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

登记号

• PubChem SID: 164249000
• PubChem CID: 16397994

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3247724
• LogD (pH = 7.4): 3.3247757
• Log P: 3.324776
• 摩尔折射率: 83.968 cm^3
• 极化性: 32.636436 Å^3
• 极化表面积: 29.54 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