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

• ChemBase编号: 782293
• 分子式: C17H27N3
• 平均质量: 273.41638
• 单一同位素质量: 273.22049788
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C17H27N3/c1-17(2)15-6-5-14(16(17)9-15)12-19(3)8-7-13-10-18-20(4)11-13/h5,10-11,15-16H,6-9,12H2,1-4H3/t15-,16-/m0/s1
• InChIKey: SIOBXOOYWLSZJD-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)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.48586676
• LogD (pH = 7.4): 1.1447864
• Log P: 2.6706312
• 摩尔折射率: 96.4948 cm^3
• 极化性: 32.605312 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.15
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5