(1R,3S)-3-methoxy-7-(2,4,5-trifluorobenzoyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 746229
• 分子式: C16H18F3NO3
• 平均质量: 329.3142296
• 单一同位素质量: 329.1238781
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OC)O)CC2)c(cc(c(c1)F)F)F
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(F)c(cc1F)F)O
• InChI: InChI=1S/C16H18F3NO3/c1-23-14-8-13(21)16(14)2-4-20(5-3-16)15(22)9-6-11(18)12(19)7-10(9)17/h6-7,13-14,21H,2-5,8H2,1H3/t13-,14+/m1/s1
• InChIKey: WMBYCQKEMRKWTD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-(2,4,5-trifluorobenzoyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-(2,4,5-trifluorobenzoyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-(2,4,5-trifluorobenzoyl)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2263294
• LogD (pH = 7.4): 1.2263294
• Log P: 1.2263296
• 摩尔折射率: 77.2821 cm^3
• 极化性: 28.878328 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.88
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2