2-(2,3-dihydro-1H-inden-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 692462
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: N1(C(=O)CC2c3c(CC2)cccc3)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H20N2O/c22-19(10-15-8-7-14-4-1-2-6-18(14)15)21-12-17(13-21)16-5-3-9-20-11-16/h1-6,9,11,15,17H,7-8,10,12-13H2
• InChIKey: UYCJPVKMADYOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethanone
• 别名: 3-[1-(2,3-dihydro-1H-inden-1-ylacetyl)-3-azetidinyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.231954
• LogD (pH = 7.4): 2.3153727
• Log P: 2.3165767
• 摩尔折射率: 86.6207 cm^3
• 极化性: 33.434986 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.13
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3