(1R,3S)-3-(2-hydroxyethoxy)-7-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 781745
• 分子式: C14H20F3N3O4
• 平均质量: 351.3215096
• 单一同位素质量: 351.1405908
• SMILES: c1(nc(on1)CN1CCC2([C@@H](C[C@@H]2OCCO)O)CC1)C(F)(F)F
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1onc(n1)C(F)(F)F)O
• InChI: InChI=1S/C14H20F3N3O4/c15-14(16,17)12-18-11(24-19-12)8-20-3-1-13(2-4-20)9(22)7-10(13)23-6-5-21/h9-10,21-22H,1-8H2/t9-,10+/m1/s1
• InChIKey: QOYXYJVVODJINI-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(2-hydroxyethoxy)-7-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-(2-hydroxyethoxy)-7-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.38485336
• LogD (pH = 7.4): 0.29241335
• Log P: 0.31374693
• 摩尔折射率: 78.1738 cm^3
• 极化性: 29.169294 Å^3
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.11
• LOG S: -0.66
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6