5-chloro-3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 329537
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: c1(C(=O)N2C(c3occc3)CCC2)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CCCC1c1ccco1
• InChI: InChI=1S/C16H17ClN2O3/c1-9-13(15(20)18-10(2)14(9)17)16(21)19-7-3-5-11(19)12-6-4-8-22-12/h4,6,8,11H,3,5,7H2,1-2H3,(H,18,20)
• InChIKey: JDGXJRYAKNMFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.671818
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.448803
• LogD (pH = 7.4): 1.4467776
• Log P: 1.4488292
• 摩尔折射率: 84.7672 cm^3
• 极化性: 31.662827 Å^3
• 极化表面积: 62.55 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: 1.06
• LOG S: -2.44
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 2