2-ethyl-9-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 862057
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1nc(on1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2noc(n2)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-3-25-15-21(13-18(20(25)26)17-7-5-4-6-8-17)9-11-24(12-10-21)14-19-22-16(2)27-23-19/h4-8,18H,3,9-15H2,1-2H3
• InChIKey: PXPMZQMASOYSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4810352
• LogD (pH = 7.4): 2.3758187
• Log P: 2.4155705
• 摩尔折射率: 105.7484 cm^3
• 极化性: 40.168262 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.91
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4