(2S)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-methyl-2-(methylamino)butan-1-one

• ChemBase编号: 742135
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)[C@@H](NC)C(C)C)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CN[C@H](C(=O)N1CC(C1)Oc1c(C)cccc1C)C(C)C
• InChI: InChI=1S/C17H26N2O2/c1-11(2)15(18-5)17(20)19-9-14(10-19)21-16-12(3)7-6-8-13(16)4/h6-8,11,14-15,18H,9-10H2,1-5H3/t15-/m0/s1
• InChIKey: FXNQRGINGNPNFD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
• IUPAC传统名: (2S)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
• 别名: ((1S)-1-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-2-methylpropyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17834572
• LogD (pH = 7.4): 1.1233419
• Log P: 2.9409084
• 摩尔折射率: 84.2189 cm^3
• 极化性: 33.115955 Å^3
• 极化表面积: 41.57 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: 2.65
• LOG S: -3.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5