2-(3-methoxypropyl)-8-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 488047
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(noc1c1ccccc1)CN1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-27-13-5-10-25-16-21(14-19(25)26)8-11-24(12-9-21)15-18-22-20(28-23-18)17-6-3-2-4-7-17/h2-4,6-7H,5,8-16H2,1H3
• InChIKey: LYEOPINAUDCKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49851823
• LogD (pH = 7.4): 1.665432
• Log P: 1.7490674
• 摩尔折射率: 118.2991 cm^3
• 极化性: 41.62909 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.05
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7