4,6-dimethyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 857803
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H17N3O2/c1-10-7-11(2)18-15(20)14(10)16(21)19-8-12(9-19)13-5-3-4-6-17-13/h3-7,12H,8-9H2,1-2H3,(H,18,20)
• InChIKey: FFNMESBOQKKCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26305115
• LogD (pH = 7.4): 0.29550433
• Log P: 0.296026
• 摩尔折射率: 80.5571 cm^3
• 极化性: 30.16596 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.05
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2