1-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 329068
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)Cn2ccc(=O)cc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=c1ccn(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H21N5O2/c24-16-4-8-21(9-5-16)13-17(25)23-11-14-2-3-15(23)12-22(10-14)18-19-6-1-7-20-18/h1,4-9,14-15H,2-3,10-13H2/t14-,15+/m0/s1
• InChIKey: WKSNVGHVKIVVBF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyridin-4-one
• 别名: 1-{2-oxo-2-[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 17.379547
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8366398
• LogD (pH = 7.4): 0.8387668
• Log P: 0.838794
• 摩尔折射率: 95.5916 cm^3
• 极化性: 35.234276 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.41
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3