2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 764050
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1(c2c(CNC(=O)C[C@H]3[C@H]4C=C[C@@H](C3)C4)cccn2)cncc1
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H20N4O/c23-17(10-16-9-13-3-4-14(16)8-13)21-11-15-2-1-5-20-18(15)22-7-6-19-12-22/h1-7,12-14,16H,8-11H2,(H,21,23)/t13-,14+,16+/m1/s1
• InChIKey: ZVPNZCWTBTVNLR-YCPHGPKFSA-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-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.05

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.405821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2127154
• LogD (pH = 7.4): 1.6398658
• Log P: 1.6637361
• 摩尔折射率: 99.6681 cm^3
• 极化性: 33.76705 Å^3
• 极化表面积: 59.81 Å^2