7-(2,2-dimethylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 378667
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(noc1CN1CC2(C(=O)N(CC(C)(C)C)CCC2)CC1)c1ccccc1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1onc(n1)c1ccccc1)CC(C)(C)C
• InChI: InChI=1S/C22H30N4O2/c1-21(2,3)15-26-12-7-10-22(20(26)27)11-13-25(16-22)14-18-23-19(24-28-18)17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3
• InChIKey: FVLUYXNPTZOSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.259404
• LogD (pH = 7.4): 3.049852
• Log P: 3.910586
• 摩尔折射率: 120.7101 cm^3
• 极化性: 42.7717 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.49
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5