(1R,2R,4R)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 857459
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1(c2c(CNC(=O)[C@H]3[C@H]4C=C[C@@H](C3)C4)cccc2)cncc1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C18H19N3O/c22-18(16-10-13-5-6-14(16)9-13)20-11-15-3-1-2-4-17(15)21-8-7-19-12-21/h1-8,12-14,16H,9-11H2,(H,20,22)/t13-,14+,16-/m1/s1
• InChIKey: NCDBEFQGJHBNEN-IJEWVQPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-{[2-(imidazol-1-yl)phenyl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[2-(1H-imidazol-1-yl)benzyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574094
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6235336
• LogD (pH = 7.4): 2.0659764
• Log P: 2.0983496
• 摩尔折射率: 96.9364 cm^3
• 极化性: 33.504585 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: 2.1
• LOG S: -3.13
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4