7-(2,2-dimethylpropyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 790701
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(Cc2nc(oc2)c2ccccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1coc(n1)c1ccccc1)CC(C)(C)C
• InChI: InChI=1S/C23H31N3O2/c1-22(2,3)16-26-12-7-10-23(21(26)27)11-13-25(17-23)14-19-15-28-20(24-19)18-8-5-4-6-9-18/h4-6,8-9,15H,7,10-14,16-17H2,1-3H3
• InChIKey: LJJSEXLDOYTIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-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): 0.717213
• LogD (pH = 7.4): 2.4783766
• Log P: 3.5369892
• 摩尔折射率: 120.6447 cm^3
• 极化性: 43.64637 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.1
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5