3-methoxy-2,2-dimethyl-1-[3-(pyridin-2-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 390944
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: N1(C(=O)C(COC)(C)C)CC(C1)c1ncccc1
• Canonical SMILES: COCC(C(=O)N1CC(C1)c1ccccn1)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,10-18-3)13(17)16-8-11(9-16)12-6-4-5-7-15-12/h4-7,11H,8-10H2,1-3H3
• InChIKey: MVJORYOBRQAYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2,2-dimethyl-1-[3-(pyridin-2-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-methoxy-2,2-dimethyl-1-[3-(pyridin-2-yl)azetidin-1-yl]propan-1-one
• 别名: 2-[1-(3-methoxy-2,2-dimethylpropanoyl)azetidin-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1520587
• LogD (pH = 7.4): 1.1846008
• Log P: 1.1850331
• 摩尔折射率: 69.2084 cm^3
• 极化性: 27.174013 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 0.47
• LOG S: -0.11
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4