(1S,4S)-2-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 478612
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H19N3O3/c1-11-2-5-14(8-18-11)22-10-15-7-16(19-23-15)17(21)20-9-12-3-4-13(20)6-12/h2,5,7-8,12-13H,3-4,6,9-10H2,1H3/t12-,13-/m0/s1
• InChIKey: WJWMHRGDJXGKHK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)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): 1.0149956
• LogD (pH = 7.4): 1.2202709
• Log P: 1.2237078
• 摩尔折射率: 83.9399 cm^3
• 极化性: 31.767155 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.55
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4