4-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 421284
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)C2ON=C(C2)Cc2ccc(F)cc2)C2CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(N1CC2CC3CC1CC(C2)C3)C1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c22-17-3-1-13(2-4-17)8-18-11-20(26-23-18)21(25)24-12-16-6-14-5-15(7-16)10-19(24)9-14/h1-4,14-16,19-20H,5-12H2
• InChIKey: HLJHNAWKIMEWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: 4-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: 4-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• Acid pKa: 15.350495
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.536683
• LogD (pH = 7.4): 3.5404277
• Log P: 3.5404756
• 摩尔折射率: 96.0721 cm^3
• 极化性: 37.335537 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 4.74
• LOG S: -3.36
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3