2-ethyl-8-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 328387
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(noc1c1ccc(cc1)C)CN1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1noc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-24-14-20(12-18(24)25)8-10-23(11-9-20)13-17-21-19(26-22-17)16-6-4-15(2)5-7-16/h4-7H,3,8-14H2,1-2H3
• InChIKey: ZVPCUQUJVVWMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-{[5-(4-methylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3914185
• LogD (pH = 7.4): 2.5605288
• Log P: 2.6446688
• 摩尔折射率: 112.18 cm^3
• 极化性: 39.011547 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: 3.17
• LOG S: -4.49
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4