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

• ChemBase编号: 573695
• 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)Cc1ncccc1)Cc1c(C)cccc1)C(=O)N1CCCC1
• Canonical SMILES: Cc1ccccc1Cc1c(c(=O)cc(n1Cc1ccccn1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C25H27N3O2/c1-18-9-3-4-10-20(18)16-22-24(25(30)27-13-7-8-14-27)23(29)15-19(2)28(22)17-21-11-5-6-12-26-21/h3-6,9-12,15H,7-8,13-14,16-17H2,1-2H3
• InChIKey: LFXDSTJWANIFCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4350462
• LogD (pH = 7.4): 3.452192
• Log P: 3.4524155
• 摩尔折射率: 121.3739 cm^3
• 极化性: 45.206303 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -4.28
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5