(1R,3S)-3-methoxy-7-(2,3,6-trifluorobenzoyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 862896
• 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(c(ccc1F)F)F
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c(F)ccc(c1F)F)O
• InChI: InChI=1S/C16H18F3NO3/c1-23-12-8-11(21)16(12)4-6-20(7-5-16)15(22)13-9(17)2-3-10(18)14(13)19/h2-3,11-12,21H,4-8H2,1H3/t11-,12+/m1/s1
• InChIKey: HWYHSOIIQQOPSP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-(2,3,6-trifluorobenzoyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-(2,3,6-trifluorobenzoyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-(2,3,6-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): 1.2263296
• LogD (pH = 7.4): 1.2263294
• Log P: 1.2263296
• 摩尔折射率: 77.2821 cm^3
• 极化性: 28.880407 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: -0.26
• LOG S: -1.38
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2