{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 608362
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(noc1CN(CC1=CC[C@@H]2C([C@H]1C2)(C)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H24N4O/c1-19(2)15-5-4-14(16(19)10-15)11-23(3)12-17-21-18(22-24-17)13-6-8-20-9-7-13/h4,6-9,15-16H,5,10-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: SNMDECJCKGLFKG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3763734
• LogD (pH = 7.4): 2.8933547
• Log P: 3.123343
• 摩尔折射率: 106.0337 cm^3
• 极化性: 36.74837 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.27
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5