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

• ChemBase编号: 784527
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1c(oc(n1)CN(CC1=CC[C@@H]2C([C@H]1C2)(C)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C20H25N3O/c1-20(2)16-10-9-15(17(20)11-16)12-23(3)13-18-21-22-19(24-18)14-7-5-4-6-8-14/h4-9,16-17H,10-13H2,1-3H3/t16-,17-/m0/s1
• InChIKey: AFZMVSDOXCXWCS-IRXDYDNUSA-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)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.190113
• LogD (pH = 7.4): 2.7583866
• Log P: 3.0334864
• 摩尔折射率: 108.1906 cm^3
• 极化性: 37.659126 Å^3
• 极化表面积: 42.16 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: 3.54
• LOG S: -3.57
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5