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

• ChemBase编号: 385259
• 分子式: C13H18F3N3O3
• 平均质量: 321.2955296
• 单一同位素质量: 321.13002611
• SMILES: c1(nc(on1)CN1CCC2([C@@H](C[C@@H]2OC)O)CC1)C(F)(F)F
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1onc(n1)C(F)(F)F)O
• InChI: InChI=1S/C13H18F3N3O3/c1-21-9-6-8(20)12(9)2-4-19(5-3-12)7-10-17-11(18-22-10)13(14,15)16/h8-9,20H,2-7H2,1H3/t8-,9+/m1/s1
• InChIKey: NFILINZSQYHXCY-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-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: 14.681841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3070915
• LogD (pH = 7.4): 0.9843583
• Log P: 1.0056919
• 摩尔折射率: 71.8815 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: 4
• 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: -1.05
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4