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

• ChemBase编号: 546587
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(c(cc4)F)F)CCC3)CC2)c(onc1C)C
• Canonical SMILES: Fc1cc(ccc1F)CN1CCCC2(C1)CCN(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H25F2N3O2/c1-14-19(15(2)28-24-14)20(27)26-9-7-21(13-26)6-3-8-25(12-21)11-16-4-5-17(22)18(23)10-16/h4-5,10H,3,6-9,11-13H2,1-2H3
• InChIKey: ZACDSIUWEXJXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-[(3,5-dimethyl-4-isoxazolyl)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): 0.5447982
• LogD (pH = 7.4): 2.1771479
• Log P: 2.5243745
• 摩尔折射率: 103.94 cm^3
• 极化性: 38.316414 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: 2.78
• LOG S: -4.57
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3