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

• ChemBase编号: 528447
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(noc1CC(C)C)CN1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(CC1)NC(=O)C(C2)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)12-19-22-18(24-27-19)14-25-10-8-21(9-11-25)13-17(20(26)23-21)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H,23,26)
• InChIKey: FTLMWDVRWRHDTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.609045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9275445
• LogD (pH = 7.4): 2.554499
• Log P: 2.572812
• 摩尔折射率: 105.2247 cm^3
• 极化性: 40.167923 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.93
• LOG S: -3.54
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5