2-(3-fluorophenoxy)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase编号: 834427
• 分子式: C18H24FNO4
• 平均质量: 337.3858632
• 单一同位素质量: 337.16893647
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)COc1cc(F)ccc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)COc1cccc(c1)F)O
• InChI: InChI=1S/C18H24FNO4/c1-17(23-2)11-15(21)18(17)6-8-20(9-7-18)16(22)12-24-14-5-3-4-13(19)10-14/h3-5,10,15,21H,6-9,11-12H2,1-2H3/t15-,17+/m1/s1
• InChIKey: QICYHPVZCVQJFI-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxy)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenoxy)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethanone
• 别名: (1R*,3S*)-7-[(3-fluorophenoxy)acetyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.659526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88423145
• LogD (pH = 7.4): 0.88423145
• Log P: 0.88423145
• 摩尔折射率: 86.7791 cm^3
• 极化性: 33.891174 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.93
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4