2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 692031
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: c1(n(ccn1)C)CNC(=O)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1nccn1C
• InChI: InChI=1S/C14H19N3O/c1-17-5-4-15-13(17)9-16-14(18)8-12-7-10-2-3-11(12)6-10/h2-5,10-12H,6-9H2,1H3,(H,16,18)/t10-,11+,12+/m1/s1
• InChIKey: XHROCTYKAUEULU-WOPDTQHZSA-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]-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.750436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15016158
• LogD (pH = 7.4): 0.6842496
• Log P: 0.70215905
• 摩尔折射率: 70.7416 cm^3
• 极化性: 26.826252 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.67
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4