6-methyl-1-{3-oxo-3-[3-(pyridin-2-yl)azetidin-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 446230
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H19N3O2/c1-13-5-4-7-17(22)20(13)10-8-16(21)19-11-14(12-19)15-6-2-3-9-18-15/h2-7,9,14H,8,10-12H2,1H3
• InChIKey: OACVEVZOLLWRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-oxo-3-[3-(pyridin-2-yl)azetidin-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-oxo-3-[3-(pyridin-2-yl)azetidin-1-yl]propyl}pyridin-2-one
• 别名: 6-methyl-1-[3-oxo-3-(3-pyridin-2-ylazetidin-1-yl)propyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37111944
• LogD (pH = 7.4): 0.40366143
• Log P: 0.40409374
• 摩尔折射率: 85.8815 cm^3
• 极化性: 32.0052 Å^3
• 极化表面积: 53.51 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: 0.25
• LOG S: -1.59
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4