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

• ChemBase编号: 369242
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4ccc(F)cc4)CCC3)CC2)noc(c1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H22FN3O3/c1-14-11-17(22-27-14)18(25)24-10-8-20(13-24)7-2-9-23(19(20)26)12-15-3-5-16(21)6-4-15/h3-6,11H,2,7-10,12-13H2,1H3
• InChIKey: YVPGYTSKHQOQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-[(5-methyl-3-isoxazolyl)carbonyl]-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): 2.0402792
• LogD (pH = 7.4): 2.0402794
• Log P: 2.0402794
• 摩尔折射率: 98.5914 cm^3
• 极化性: 36.581554 Å^3
• 极化表面积: 66.65 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: 1.26
• LOG S: -3.96
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3