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

• ChemBase编号: 535550
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc(on1)CNCCC1=CC[C@@H]2C([C@H]1C2)(C)C)c1occc1
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CCNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H23N3O2/c1-18(2)13-6-5-12(14(18)10-13)7-8-19-11-16-20-17(21-23-16)15-4-3-9-22-15/h3-5,9,13-14,19H,6-8,10-11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: ZTJXFQGNPZXTMW-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1756759
• LogD (pH = 7.4): 2.85195
• Log P: 3.27905
• 摩尔折射率: 100.0418 cm^3
• 极化性: 34.522285 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.75
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6