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

• ChemBase编号: 571364
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(F)cccc4)CCC3)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C21H26FN3O2/c1-2-17-12-19(27-23-17)20(26)25-11-9-21(15-25)8-5-10-24(14-21)13-16-6-3-4-7-18(16)22/h3-4,6-7,12H,2,5,8-11,13-15H2,1H3
• InChIKey: IUSZSQNAHPEDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-1,2-oxazole-5-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3-ethyl-1,2-oxazole-5-carbonyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3-ethyl-5-isoxazolyl)carbonyl]-7-(2-fluorobenzyl)-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): 0.4230215
• LogD (pH = 7.4): 2.174671
• Log P: 2.802648
• 摩尔折射率: 103.0783 cm^3
• 极化性: 38.670044 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: 2.96
• LOG S: -3.82
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3