[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl](methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 792854
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1n[nH]c(n1)c1cc(CN(C[C@H]2[C@H]3C=C[C@@H](C2)C3)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nnn[nH]1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H21N5/c1-22(11-16-8-12-5-6-14(16)7-12)10-13-3-2-4-15(9-13)17-18-20-21-19-17/h2-6,9,12,14,16H,7-8,10-11H2,1H3,(H,18,19,20,21)/t12-,14+,16+/m1/s1
• InChIKey: KXKJUFSGQAJEKX-INWMFGNUSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl](methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: [(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl](methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 4.24108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5777899
• LogD (pH = 7.4): 0.60200316
• Log P: 0.6003519
• 摩尔折射率: 101.5185 cm^3
• 极化性: 33.91253 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.75
• LOG S: -2.69
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5