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

• ChemBase编号: 638027
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(noc1CC(C)C)CN1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4O2/c1-17(2)12-20-23-19(24-28-20)15-25-10-8-22(9-11-25)13-21(27)26(16-22)14-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3
• InChIKey: HMCWHAQOELDXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(5-isobutyl-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): 2.2544823
• LogD (pH = 7.4): 3.026568
• Log P: 3.054719
• 摩尔折射率: 110.1184 cm^3
• 极化性: 42.007523 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.59
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6