2-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)ethan-1-one

• ChemBase编号: 622374
• 分子式: C14H17NO2
• 平均质量: 231.29028
• 单一同位素质量: 231.12592879
• SMILES: N1(C(=O)CC2c3c(CC2)cccc3)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C14H17NO2/c16-12-8-15(9-12)14(17)7-11-6-5-10-3-1-2-4-13(10)11/h1-4,11-12,16H,5-9H2
• InChIKey: PCXXGFUPMDZLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-3-azetidinol

理论计算性质

JChem

• Acid pKa: 14.755848
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2308269
• LogD (pH = 7.4): 1.230827
• Log P: 1.230827
• 摩尔折射率: 65.3633 cm^3
• 极化性: 25.350187 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.91
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2