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

• ChemBase编号: 696576
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC(C)(C)C)CCC3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(C1)CCCN(C2=O)CC(C)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-5-14-15(20-13-25-14)16(23)21-10-8-19(12-21)7-6-9-22(17(19)24)11-18(2,3)4/h13H,5-12H2,1-4H3
• InChIKey: BCVQMNWVXGOESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[(5-ethyl-1,3-oxazol-4-yl)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): 1.8952742
• LogD (pH = 7.4): 1.8952767
• Log P: 1.8952768
• 摩尔折射率: 95.6961 cm^3
• 极化性: 36.482193 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: 1.34
• LOG S: -2.53
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3