8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 426523
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1c(noc1CC(C)C)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(CCC1=O)CCCO2)C
• InChI: InChI=1S/C16H25N3O3/c1-12(2)10-14-17-13(18-22-14)11-19-8-7-16(5-3-9-21-16)6-4-15(19)20/h12H,3-11H2,1-2H3
• InChIKey: PCPSFSBOXIBWLW-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}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4702003
• LogD (pH = 7.4): 1.4702004
• Log P: 1.4702004
• 摩尔折射率: 83.1209 cm^3
• 极化性: 31.632647 Å^3
• 极化表面积: 68.46 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: 1.45
• LOG S: -2.68
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4