(1S,4S)-2-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 473602
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)nc(oc1)COc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C17H18N2O3/c20-17(19-9-12-6-7-13(19)8-12)15-10-22-16(18-15)11-21-14-4-2-1-3-5-14/h1-5,10,12-13H,6-9,11H2/t12-,13-/m0/s1
• InChIKey: YUIBCGWHAJCSMU-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[2-(phenoxymethyl)-1,3-oxazol-4-yl]carbonyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0405214
• LogD (pH = 7.4): 2.0405214
• Log P: 2.0405214
• 摩尔折射率: 80.2222 cm^3
• 极化性: 30.871956 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.5
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4