(1R,4S)-2-{2-[(E)-2-phenylethenyl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 442522
• 分子式: C20H20N2O
• 平均质量: 304.3856
• 单一同位素质量: 304.15756327
• SMILES: N1(C(=O)c2c(/C=C/c3ccccc3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1/C=C/c1ccccc1)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H20N2O/c23-20(22-14-16-8-10-17(22)13-16)18-7-4-12-21-19(18)11-9-15-5-2-1-3-6-15/h1-7,9,11-12,16-17H,8,10,13-14H2/b11-9+/t16-,17+/m0/s1
• InChIKey: XFPQKEKPJNEFOI-DMFQBTPQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-{2-[(E)-2-phenylethenyl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-{2-[(E)-2-phenylethenyl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4S*)-2-({2-[(E)-2-phenylvinyl]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): 3.4240983
• LogD (pH = 7.4): 3.4285836
• Log P: 3.428641
• 摩尔折射率: 92.3328 cm^3
• 极化性: 35.05624 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.77
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3