6-phenyl-3-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 772730
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(ccc1C(=O)N1CCCC1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c25-20-17(10-11-18(23-20)15-6-2-1-3-7-15)21(26)24-13-5-9-19(24)16-8-4-12-22-14-16/h1-4,6-8,10-12,14,19H,5,9,13H2,(H,23,25)
• InChIKey: MINQPJDWPARCAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.108993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4461884
• LogD (pH = 7.4): 1.5130802
• Log P: 1.5147842
• 摩尔折射率: 101.0852 cm^3
• 极化性: 37.981472 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.24
• LOG S: -1.48
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3