2-ethyl-9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 536910
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(noc1CC(C)C)CN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2noc(n2)CC(C)C)CCC1=O
• InChI: InChI=1S/C18H30N4O2/c1-4-22-13-18(6-5-17(22)23)7-9-21(10-8-18)12-15-19-16(24-20-15)11-14(2)3/h14H,4-13H2,1-3H3
• InChIKey: SLTYZDCBUHNFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 摩尔折射率: 94.8554 cm^3
• 极化性: 36.11174 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1830806
• LogD (pH = 7.4): 2.0609694
• Log P: 2.0989013

Provided by Chembridge

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.48