8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 702330
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(on1)CC)N1CCC2(CN(C(=O)C2)CCCc2ccccc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-18-22-20(23-27-18)24-13-10-21(11-14-24)15-19(26)25(16-21)12-6-9-17-7-4-3-5-8-17/h3-5,7-8H,2,6,9-16H2,1H3
• InChIKey: SKNVGMBXXYFUOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.159378
• LogD (pH = 7.4): 3.1593797
• Log P: 3.1593797
• 摩尔折射率: 106.646 cm^3
• 极化性: 39.781887 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.98
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6