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

• ChemBase编号: 644430
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CC(C1)c1ccccn1)C
• InChI: InChI=1S/C17H19N3O2/c1-11-8-12(2)19(3)16(21)15(11)17(22)20-9-13(10-20)14-6-4-5-7-18-14/h4-8,13H,9-10H2,1-3H3
• InChIKey: IFCSBBHAZSCSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,4,6-trimethyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]pyridin-2-one
• 别名: 1,4,6-trimethyl-3-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]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): 0.48672822
• LogD (pH = 7.4): 0.51926976
• Log P: 0.5197021
• 摩尔折射率: 85.4538 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.46
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2