1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 686931
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(nc(on1)CCCC(=O)N1[C@@H]2C[C@@H](C1)CC2)c1c(C)cccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H23N3O2/c1-13-5-2-3-6-16(13)19-20-17(24-21-19)7-4-8-18(23)22-12-14-9-10-15(22)11-14/h2-3,5-6,14-15H,4,7-12H2,1H3/t14-,15-/m0/s1
• InChIKey: HMZALTMLAATCQO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: (1S*,4S*)-2-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5205264
• LogD (pH = 7.4): 3.5205266
• Log P: 3.5205266
• 摩尔折射率: 103.2292 cm^3
• 极化性: 35.64338 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.97
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5