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

• ChemBase编号: 842199
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(C(=O)[C@H](c2ccccc2)O)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O[C@H](C(=O)N1CC(C1)Oc1c(C)cccc1C)c1ccccc1
• InChI: InChI=1S/C19H21NO3/c1-13-7-6-8-14(2)18(13)23-16-11-20(12-16)19(22)17(21)15-9-4-3-5-10-15/h3-10,16-17,21H,11-12H2,1-2H3/t17-/m0/s1
• InChIKey: FALYOPIODXESMW-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0953796
• LogD (pH = 7.4): 3.0953758
• Log P: 3.0953796
• 摩尔折射率: 88.6552 cm^3
• 极化性: 34.42944 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4