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

• ChemBase编号: 582807
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC(C)(C)C)CCC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC2(C1)CCCN(C2=O)CC(C)(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-6-15-16(14(2)26-21-15)17(24)22-11-9-20(13-22)8-7-10-23(18(20)25)12-19(3,4)5/h6-13H2,1-5H3
• InChIKey: IOEPFJCISXZXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[(3-ethyl-5-methyl-4-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): 2.2414546
• LogD (pH = 7.4): 2.241464
• Log P: 2.2414641
• 摩尔折射率: 101.4951 cm^3
• 极化性: 38.238895 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: 2.03
• LOG S: -2.98
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3