9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 649051
• 分子式: C13H18F3N3O3
• 平均质量: 321.2955296
• 单一同位素质量: 321.13002611
• SMILES: c1(nc(on1)CN1CCC2(CC1)OCCCC2O)C(F)(F)F
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3O3/c14-13(15,16)11-17-10(22-18-11)8-19-5-3-12(4-6-19)9(20)2-1-7-21-12/h9,20H,1-8H2
• InChIKey: NIJUHUCKMWONPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3692648
• LogD (pH = 7.4): 0.9176598
• Log P: 0.9319375
• 摩尔折射率: 72.047 cm^3
• 极化性: 26.653946 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.84
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3