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

• ChemBase编号: 657992
• 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)Cc1ccncc1)Cc1c(C)cccc1)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)Cc1ccccc1C)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C27H29N3O2/c1-18-5-3-4-6-22(18)15-24-26(27(32)30-17-21-7-8-23(30)14-21)25(31)13-19(2)29(24)16-20-9-11-28-12-10-20/h3-6,9-13,21,23H,7-8,14-17H2,1-2H3
• InChIKey: JZZCXGUVIPEMBD-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-4-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-4-ylmethyl)pyridin-4-one
• 别名: 3-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-6-methyl-2-(2-methylbenzyl)-1-(4-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): 3.7445264
• LogD (pH = 7.4): 3.7664309
• Log P: 3.766719
• 摩尔折射率: 128.9073 cm^3
• 极化性: 48.160213 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: -5.17
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5