5-acetyl-6-methyl-3-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 322659
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C21H22N4O3/c1-11-6-7-16-17(9-11)24-19(23-16)18-5-4-8-25(18)21(28)15-10-14(13(3)26)12(2)22-20(15)27/h6-7,9-10,18H,4-5,8H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: CCQKHFYPNLLCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-acetyl-6-methyl-3-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.172348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2641089
• LogD (pH = 7.4): 1.4231783
• Log P: 1.4263395
• 摩尔折射率: 106.2822 cm^3
• 极化性: 40.893566 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.32
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 3