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

• ChemBase编号: 732544
• 分子式: C15H20N2
• 平均质量: 228.3327
• 单一同位素质量: 228.16264865
• SMILES: c1(n(ccn1)CC[C@H]1[C@H]2C=C[C@H](C2)C1)C1CC1
• Canonical SMILES: c1cn(c(n1)C1CC1)CC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H20N2/c1-2-13-9-11(1)10-14(13)5-7-17-8-6-16-15(17)12-3-4-12/h1-2,6,8,11-14H,3-5,7,9-10H2/t11-,13+,14-/m1/s1
• InChIKey: PJINWLSUWWLWNF-KWCYVHTRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-cyclopropyl-1H-imidazole
• IUPAC传统名: 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-cyclopropylimidazole
• 别名: 1-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-cyclopropyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.8062283
• LogD (pH = 7.4): 2.6231327
• Log P: 2.766033
• 摩尔折射率: 69.983 cm^3
• 极化性: 26.662323 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.22
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 4