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

• ChemBase编号: 399455
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: N1(C(=O)c2c(c3cocc3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1cocc1)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C16H16N2O2/c19-16(18-9-11-3-4-13(18)8-11)14-2-1-6-17-15(14)12-5-7-20-10-12/h1-2,5-7,10-11,13H,3-4,8-9H2/t11-,13+/m0/s1
• InChIKey: HREIBKSUEYBNRL-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-[2-(furan-3-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-[2-(furan-3-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4S*)-2-{[2-(3-furyl)pyridin-3-yl]carbonyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0277116
• LogD (pH = 7.4): 2.0284507
• Log P: 2.0284603
• 摩尔折射率: 74.6027 cm^3
• 极化性: 29.678003 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.63
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2