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

• ChemBase编号: 784853
• 分子式: C15H21F3N4O3
• 平均质量: 362.3474496
• 单一同位素质量: 362.15657521
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)CCO)CC1)C(F)(F)F
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2onc(n2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C15H21F3N4O3/c16-15(17,18)13-19-11(25-20-13)9-21-5-3-14(4-6-21)2-1-12(24)22(10-14)7-8-23/h23H,1-10H2
• InChIKey: SFEMUIZRJWTALX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08330351
• LogD (pH = 7.4): 0.71445125
• Log P: 0.74474144
• 摩尔折射率: 83.6328 cm^3
• 极化性: 30.830986 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.35
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5