2-(3-fluoro-4-hydroxyphenyl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase编号: 480687
• 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)Cc1cc(c(cc1)O)F)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)Cc1ccc(c(c1)F)O)O
• InChI: InChI=1S/C18H24FNO4/c1-17(24-2)11-15(22)18(17)5-7-20(8-6-18)16(23)10-12-3-4-14(21)13(19)9-12/h3-4,9,15,21-22H,5-8,10-11H2,1-2H3/t15-,17+/m1/s1
• InChIKey: UCGUCOQJZYOHOE-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-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-fluoro-4-hydroxyphenyl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethanone
• 别名: (1R*,3S*)-7-[(3-fluoro-4-hydroxyphenyl)acetyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8975686
• LogD (pH = 7.4): 0.8576533
• Log P: 0.8981024
• 摩尔折射率: 87.5198 cm^3
• 极化性: 33.81971 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.14
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3