9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 497511
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(onc1c1ccccc1)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c21-14-7-4-12-22-17(14)8-10-20(11-9-17)16-18-15(19-23-16)13-5-2-1-3-6-13/h1-3,5-6,14,21H,4,7-12H2
• InChIKey: IYKCSKCSNXZKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.986241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5024223
• LogD (pH = 7.4): 2.5024235
• Log P: 2.5024238
• 摩尔折射率: 97.8557 cm^3
• 极化性: 33.288578 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.94
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 2