N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 609770
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(C(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)cc(nc(c1)C)C
• Canonical SMILES: O=C(c1cc(C)nc(c1)C)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H22N2O/c1-11-7-16(8-12(2)19-11)17(20)18-6-5-15-10-13-3-4-14(15)9-13/h3-4,7-8,13-15H,5-6,9-10H2,1-2H3,(H,18,20)/t13-,14+,15-/m1/s1
• InChIKey: DGLKQFAGNGESLE-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2,6-dimethylpyridine-4-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.431002
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.797059
• LogD (pH = 7.4): 1.8762386
• Log P: 1.8773502
• 摩尔折射率: 81.2928 cm^3
• 极化性: 30.668135 Å^3
• 极化表面积: 41.99 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: 3.04
• LOG S: -3.77
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4