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

• ChemBase编号: 623461
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1c(noc1C(C)(C)C)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CCN1Cc1noc(n1)C(C)(C)C)CCCO2
• InChI: InChI=1S/C16H25N3O3/c1-15(2,3)14-17-12(18-22-14)11-19-9-8-16(6-4-10-21-16)7-5-13(19)20/h4-11H2,1-3H3
• InChIKey: BWGTUTOBJVTTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(5-tert-butyl-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): 1.868606
• LogD (pH = 7.4): 1.8686061
• Log P: 1.8686061
• 摩尔折射率: 83.0468 cm^3
• 极化性: 31.632236 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.53
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3