{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine

• ChemBase编号: 434811
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(n(cnn1)CCOC)CN(CC1=CC[C@@H]2C([C@H]1C2)(C)C)C
• Canonical SMILES: COCCn1cnnc1CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)C
• InChI: InChI=1S/C17H28N4O/c1-17(2)14-6-5-13(15(17)9-14)10-20(3)11-16-19-18-12-21(16)7-8-22-4/h5,12,14-15H,6-11H2,1-4H3/t14-,15-/m0/s1
• InChIKey: QLZPJNREZHXCSU-GJZGRUSLSA-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}({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC传统名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl})methylamine
• 别名: 1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.045307558
• LogD (pH = 7.4): 1.0551957
• Log P: 1.1250553
• 摩尔折射率: 91.2746 cm^3
• 极化性: 34.32229 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.86
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7