5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 556453
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C16H20N2O2/c19-15-6-5-12(7-17-15)16(20)18-8-13-10-1-2-11(4-3-10)14(13)9-18/h5-7,10-11,13-14H,1-4,8-9H2,(H,17,19)/t10-,11+,13-,14+
• InChIKey: GJHPYHCFSGMUNS-WVKUQDAKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-1H-pyridin-2-one
• 别名: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587156
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7637875
• LogD (pH = 7.4): 0.7635421
• Log P: 0.7637921
• 摩尔折射率: 76.8391 cm^3
• 极化性: 29.22399 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.98
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1