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

• ChemBase编号: 469896
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: N1(C(=O)c2c(nccc2)c2ccncc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1ccncc1)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C17H17N3O/c21-17(20-11-12-3-4-14(20)10-12)15-2-1-7-19-16(15)13-5-8-18-9-6-13/h1-2,5-9,12,14H,3-4,10-11H2/t12-,14+/m0/s1
• InChIKey: ZAILEYOTOGDGQD-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-[2-(pyridin-4-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-[2-(pyridin-4-yl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: 3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6604899
• LogD (pH = 7.4): 1.670414
• Log P: 1.6705422
• 摩尔折射率: 79.9324 cm^3
• 极化性: 31.922865 Å^3
• 极化表面积: 46.09 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: 0.34
• LOG S: -2.84
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2