{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 602071
• 分子式: C15H23N3
• 平均质量: 245.36322
• 单一同位素质量: 245.18919775
• SMILES: n1c([nH]cc1C)CN(CC[C@H]1[C@H]2C=C[C@H](C2)C1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)CC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H23N3/c1-11-9-16-15(17-11)10-18(2)6-5-14-8-12-3-4-13(14)7-12/h3-4,9,12-14H,5-8,10H2,1-2H3,(H,16,17)/t12-,13+,14-/m1/s1
• InChIKey: VPJMREPCFATTSL-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]ethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.65

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.010852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.30276936
• LogD (pH = 7.4): 1.3492035
• Log P: 1.7854294
• 摩尔折射率: 75.7076 cm^3
• 极化性: 29.004164 Å^3
• 极化表面积: 31.92 Å^2