2-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-8-methyl-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 419934
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N1CC2(CN(CCC2)C)CCC1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)C(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O3/c1-24-10-2-8-21(14-24)9-3-11-25(15-21)20(26)18-12-28-19(23-18)13-27-17-6-4-16(22)5-7-17/h4-7,12H,2-3,8-11,13-15H2,1H3
• InChIKey: QMEGKZYHYYNHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-8-methyl-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-8-methyl-2,8-diazaspiro[5.5]undecane
• 别名: 2-({2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-8-methyl-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7007396
• LogD (pH = 7.4): 0.9813592
• Log P: 2.3740013
• 摩尔折射率: 103.269 cm^3
• 极化性: 39.449295 Å^3
• 极化表面积: 58.81 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: 2.37
• LOG S: -2.64
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4