(1R,3S)-3-methoxy-7-{[3-(trifluoromethoxy)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 373536
• 分子式: C17H22F3NO3
• 平均质量: 345.3566896
• 单一同位素质量: 345.15517823
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(Cc1cc(OC(F)(F)F)ccc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1cccc(c1)OC(F)(F)F)O
• InChI: InChI=1S/C17H22F3NO3/c1-23-15-10-14(22)16(15)5-7-21(8-6-16)11-12-3-2-4-13(9-12)24-17(18,19)20/h2-4,9,14-15,22H,5-8,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: KTLFNLIWMYSAFC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-{[3-(trifluoromethoxy)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-{[3-(trifluoromethoxy)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-[3-(trifluoromethoxy)benzyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.018259961
• LogD (pH = 7.4): 1.7736101
• Log P: 2.8727396
• 摩尔折射率: 79.3741 cm^3
• 极化性: 31.929512 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.66
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5