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

• ChemBase编号: 677470
• 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)CCc1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCCC1)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C25H27N3O2/c1-19-17-23(29)24(25(30)27-15-7-8-16-27)22(13-12-20-9-3-2-4-10-20)28(19)18-21-11-5-6-14-26-21/h2-6,9-11,14,17H,7-8,12-13,15-16,18H2,1H3
• InChIKey: CLUYGISKZKJPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-3-(pyrrolidine-1-carbonyl)pyridin-4-one
• 别名: 6-methyl-2-(2-phenylethyl)-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): 3.366193
• LogD (pH = 7.4): 3.3833394
• Log P: 3.3835628
• 摩尔折射率: 120.9337 cm^3
• 极化性: 45.20836 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: -4.97
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6