6-ethyl-1,5-dimethyl-3-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 707513
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H21N3O2/c1-4-16-12(2)8-15(17(22)20(16)3)18(23)21-10-14(11-21)13-6-5-7-19-9-13/h5-9,14H,4,10-11H2,1-3H3
• InChIKey: SVDPZYZNCNUFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-3-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-1,5-dimethyl-3-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyridin-2-one
• 别名: 6-ethyl-1,5-dimethyl-3-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63541424
• LogD (pH = 7.4): 0.7188328
• Log P: 0.72003686
• 摩尔折射率: 90.5079 cm^3
• 极化性: 33.84458 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.62
• LOG S: -0.7
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3