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

• ChemBase编号: 363453
• 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)CCc1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)CCc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H27N3O2/c1-19-17-23(29)24(25(30)27-15-5-6-16-27)22(10-9-20-7-3-2-4-8-20)28(19)18-21-11-13-26-14-12-21/h2-4,7-8,11-14,17H,5-6,9-10,15-16,18H2,1H3
• InChIKey: QLEMYGLDHOLOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)pyridin-4-one
• 别名: 6-methyl-2-(2-phenylethyl)-1-(4-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): 3.2798984
• LogD (pH = 7.4): 3.3018026
• Log P: 3.302091
• 摩尔折射率: 121.4559 cm^3
• 极化性: 45.207226 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -4.53
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6