1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 713028
• 分子式: C19H24F3NO3
• 平均质量: 371.3939696
• 单一同位素质量: 371.17082829
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C19H24F3NO3/c1-2-26-16-12-15(24)18(16)6-8-23(9-7-18)17(25)11-13-4-3-5-14(10-13)19(20,21)22/h3-5,10,15-16,24H,2,6-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: ZJBNAJCDZJFONZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: (1R*,3S*)-3-ethoxy-7-{[3-(trifluoromethyl)phenyl]acetyl}-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.68176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0130455
• LogD (pH = 7.4): 2.0130455
• Log P: 2.0130455
• 摩尔折射率: 91.4066 cm^3
• 极化性: 34.60033 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.89
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5