2-(5-ethyl-1,3-oxazole-4-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 556441
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4ccc(F)cc4)CCC3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O3/c1-2-17-18(23-14-28-17)19(26)25-11-9-21(13-25)8-3-10-24(20(21)27)12-15-4-6-16(22)7-5-15/h4-7,14H,2-3,8-13H2,1H3
• InChIKey: ZLYOKOYNXWRXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1,3-oxazole-4-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-ethyl-1,3-oxazole-4-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1401477
• LogD (pH = 7.4): 2.1401477
• Log P: 2.1401477
• 摩尔折射率: 102.3828 cm^3
• 极化性: 38.407135 Å^3
• 极化表面积: 66.65 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: 1.36
• LOG S: -3.65
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3