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

• ChemBase编号: 505374
• 分子式: C22H27F2N3O2
• 平均质量: 403.4654864
• 单一同位素质量: 403.20713356
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(F)ccc4)F)CCC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C22H27F2N3O2/c1-3-18-19(15(2)29-25-18)21(28)27-11-9-22(14-27)8-5-10-26(13-22)12-16-6-4-7-17(23)20(16)24/h4,6-7H,3,5,8-14H2,1-2H3
• InChIKey: JSSBKFJDFZQYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(3-ethyl-5-methyl-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): 1.4178854
• LogD (pH = 7.4): 2.967085
• Log P: 3.2249103
• 摩尔折射率: 108.5669 cm^3
• 极化性: 40.14434 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.0
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3