(1R,5S)-6-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 699257
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(noc1CN1[C@@H]2C[C@H](C1)CCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C17H21N3O2/c1-21-15-7-5-13(6-8-15)17-18-16(22-19-17)11-20-10-12-3-2-4-14(20)9-12/h5-8,12,14H,2-4,9-11H2,1H3/t12-,14+/m1/s1
• InChIKey: CCKLTEBFVIBYGW-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45031112
• LogD (pH = 7.4): 2.2403436
• Log P: 3.2405019
• 摩尔折射率: 95.5713 cm^3
• 极化性: 33.027794 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -1.86
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3