3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-6-methyl-2-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 433909
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)Cc1c(C)cccc1)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccccn1)Cc1ccccc1C)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C27H29N3O2/c1-18-7-3-4-8-21(18)15-24-26(27(32)30-16-20-10-11-23(30)14-20)25(31)13-19(2)29(24)17-22-9-5-6-12-28-22/h3-9,12-13,20,23H,10-11,14-17H2,1-2H3
• InChIKey: MEMPAOSVJAOSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-6-methyl-2-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-6-methyl-2-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)pyridin-4-one
• 别名: 3-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-6-methyl-2-(2-methylbenzyl)-1-(2-pyridinylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8308213
• LogD (pH = 7.4): 3.8479676
• Log P: 3.848191
• 摩尔折射率: 128.3851 cm^3
• 极化性: 48.161346 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: 1.41
• LOG S: -4.67
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5