(2S)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-3-phenylpropan-1-one

• ChemBase编号: 781058
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: N1(C(=O)[C@H](Cc2ccccc2)O)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O[C@H](C(=O)N1CC(C1)Oc1c(C)cccc1C)Cc1ccccc1
• InChI: InChI=1S/C20H23NO3/c1-14-7-6-8-15(2)19(14)24-17-12-21(13-17)20(23)18(22)11-16-9-4-3-5-10-16/h3-10,17-18,22H,11-13H2,1-2H3/t18-/m0/s1
• InChIKey: UDQOFAVZSWLSHI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-3-phenylpropan-1-one
• IUPAC传统名: (2S)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-3-phenylpropan-1-one
• 别名: (2S)-1-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-1-oxo-3-phenyl-2-propanol

理论计算性质

JChem

• Acid pKa: 13.0792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3840408
• LogD (pH = 7.4): 3.3840399
• Log P: 3.3840408
• 摩尔折射率: 93.4102 cm^3
• 极化性: 36.276947 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: 3.33
• LOG S: -4.42
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5