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

• ChemBase编号: 794387
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C(c2nc3c([nH]2)cc(cc3)C)CCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C22H26N4O2/c1-5-18-14(3)12-15(21(27)25(18)4)22(28)26-10-6-7-19(26)20-23-16-9-8-13(2)11-17(16)24-20/h8-9,11-12,19H,5-7,10H2,1-4H3,(H,23,24)
• InChIKey: WVSWHJCUYCPFMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6034565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4889967
• LogD (pH = 7.4): 2.6486838
• Log P: 2.6512198
• 摩尔折射率: 110.4346 cm^3
• 极化性: 42.666176 Å^3
• 极化表面积: 69.3 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: 2.5
• LOG S: -4.09
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3