6-methyl-2-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 415930
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)Cc1c(C)cccc1)C(=O)N1CCCC1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)Cc1ccccc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C25H27N3O2/c1-18-7-3-4-8-21(18)16-22-24(25(30)27-13-5-6-14-27)23(29)15-19(2)28(22)17-20-9-11-26-12-10-20/h3-4,7-12,15H,5-6,13-14,16-17H2,1-2H3
• InChIKey: ZHZAAQOOGCRATD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-2-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)pyridin-4-one
• 别名: 6-methyl-2-(2-methylbenzyl)-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4(1H)-pyridinone

理论计算性质

Provided by Chembridge

• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -4.48

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3487515
• LogD (pH = 7.4): 3.3706553
• Log P: 3.3709435
• 摩尔折射率: 121.8961 cm^3
• 极化性: 45.20517 Å^3
• 极化表面积: 53.51 Å^2