7-[(4-fluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 368973
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)ncoc1C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1ncoc1C
• InChI: InChI=1S/C20H24FN3O2/c1-15-18(22-14-26-15)19(25)24-10-8-20(13-24)7-2-9-23(12-20)11-16-3-5-17(21)6-4-16/h3-6,14H,2,7-13H2,1H3
• InChIKey: NWXUAIIBESFHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3625926
• LogD (pH = 7.4): 1.4102012
• Log P: 2.2134986
• 摩尔折射率: 98.0275 cm^3
• 极化性: 36.835503 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.76
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3