(1R,4S)-2-[2-(pyrimidin-5-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 772191
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: N1(C(=O)c2c(c3cncnc3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1cncnc1)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C16H16N4O/c21-16(20-9-11-3-4-13(20)6-11)14-2-1-5-19-15(14)12-7-17-10-18-8-12/h1-2,5,7-8,10-11,13H,3-4,6,9H2/t11-,13+/m0/s1
• InChIKey: OQTNDSBMXICIHM-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-[2-(pyrimidin-5-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-[2-(pyrimidin-5-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4S*)-2-[(2-pyrimidin-5-ylpyridin-3-yl)carbonyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96423876
• LogD (pH = 7.4): 0.96469843
• Log P: 0.9647043
• 摩尔折射率: 78.7536 cm^3
• 极化性: 31.026876 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.02
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2