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

• ChemBase编号: 528885
• 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(Cc4c(c(F)ccc4)F)CCC3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H25F2N3O2/c1-2-17-19(24-14-28-17)20(27)26-10-8-21(13-26)7-4-9-25(12-21)11-15-5-3-6-16(22)18(15)23/h3,5-6,14H,2,4,7-13H2,1H3
• InChIKey: MHHAILAVJGAYMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0771328
• LogD (pH = 7.4): 2.623407
• Log P: 2.878723
• 摩尔折射率: 102.7679 cm^3
• 极化性: 38.392185 Å^3
• 极化表面积: 49.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.38
• 极化表面积: 49.58 Å^2